acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

C44H61ClN12O4 — CID 158524917

IUPACacetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Cl.CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC3)CC2)n1.Cc1ccc(CN2CCN(C(=O)n3ccc(N)n3)CC2)c(N2CCCC2)c1
InChIInChI=1S/C22H30N6O2.C20H28N6O.C2H3ClO/c1-17-5-6-19(20(15-17)26-8-3-4-9-26)16-25-11-13-27(14-12-25)22(30)28-10-7-21(24-28)23-18(2)29;1-16-4-5-17(18(14-16)24-7-2-3-8-24)15-23-10-12-25(13-11-23)20(27)26-9-6-19(21)22-26;1-2(3)4/h5-7,10,15H,3-4,8-9,11-14,16H2,1-2H3,(H,23,24,29);4-6,9,14H,2-3,7-8,10-13,15H2,1H3,(H2,21,22);1H3
InChIKeyHMRDJVFISJOYKI-UHFFFAOYSA-N
MW857.51 g/mol
LogP5.47
Rot. Bonds7

About acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 158524917) has the molecular formula C44H61ClN12O4 and a molecular weight of 857.51 g/mol. Its IUPAC name is acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Nameacetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID158524917
Molecular FormulaC44H61ClN12O4
Molecular Weight857.51 g/mol
Exact Mass856.46
IUPAC Nameacetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Cl.CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC3)CC2)n1.Cc1ccc(CN2CCN(C(=O)n3ccc(N)n3)CC2)c(N2CCCC2)c1
InChIInChI=1S/C22H30N6O2.C20H28N6O.C2H3ClO/c1-17-5-6-19(20(15-17)26-8-3-4-9-26)16-25-11-13-27(14-12-25)22(30)28-10-7-21(24-28)23-18(2)29;1-16-4-5-17(18(14-16)24-7-2-3-8-24)15-23-10-12-25(13-11-23)20(27)26-9-6-19(21)22-26;1-2(3)4/h5-7,10,15H,3-4,8-9,11-14,16H2,1-2H3,(H,23,24,29);4-6,9,14H,2-3,7-8,10-13,15H2,1H3,(H2,21,22);1H3
InChIKeyHMRDJVFISJOYKI-UHFFFAOYSA-N
XLogP5.47
TPSA161.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.51
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide with MolForge

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Related Compounds

[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158132179
2-[4-[2-[[4-(3-acetamidopyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-methylphenyl]piperazin-1-yl]acetic acid
CID 161482700
N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332264
[4-[[2-(4-cyclopropylpiperazin-1-yl)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158518240
N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide
CID 148867204
[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315810
N-[1-[4-[[2-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332203
1-[1-[4-[(4-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 160842378
N-[1-[4-[[4-chloro-2-(diethylamino)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 145315568
N-[1-[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332034
[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158039566
N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane
CID 145315802

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 158524917) is acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Cl.CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC3)CC2)n1.Cc1ccc(CN2CCN(C(=O)n3ccc(N)n3)CC2)c(N2CCCC2)c1.
What is the InChIKey of acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is HMRDJVFISJOYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.C20H28N6O.C2H3ClO/c1-17-5-6-19(20(15-17)26-8-3-4-9-26)16-25-11-13-27(14-12-25)22(30)28-10-7-21(24-28)23-18(2)29;1-16-4-5-17(18(14-16)24-7-2-3-8-24)15-23-10-12-25(13-11-23)20(27)26-9-6-19(21)22-26;1-2(3)4/h5-7,10,15H,3-4,8-9,11-14,16H2,1-2H3,(H,23,24,29);4-6,9,14H,2-3,7-8,10-13,15H2,1H3,(H2,21,22);1H3.
What are the key properties of acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 857.51 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 158524917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).