N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

C21H27ClN6O3 — CID 135332264

IUPACN-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCOCC3)CC2)n1
InChIInChI=1S/C21H27ClN6O3/c1-16(29)23-20-4-5-28(24-20)21(30)27-8-6-25(7-9-27)15-17-2-3-18(22)14-19(17)26-10-12-31-13-11-26/h2-5,14H,6-13,15H2,1H3,(H,23,24,29)
InChIKeyPZKGZRGOZBTMNA-UHFFFAOYSA-N
MW446.94 g/mol
LogP2.12
Rot. Bonds4

About N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332264) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332264
Molecular FormulaC21H27ClN6O3
Molecular Weight446.94 g/mol
Exact Mass446.18
IUPAC NameN-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCOCC3)CC2)n1
InChIInChI=1S/C21H27ClN6O3/c1-16(29)23-20-4-5-28(24-20)21(30)27-8-6-25(7-9-27)15-17-2-3-18(22)14-19(17)26-10-12-31-13-11-26/h2-5,14H,6-13,15H2,1H3,(H,23,24,29)
InChIKeyPZKGZRGOZBTMNA-UHFFFAOYSA-N
XLogP2.12
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 157274084
[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315810
N-[1-[4-[[4-chloro-2-(diethylamino)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 145315568
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
N-[1-[4-[[2-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332203
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
1-[1-[4-[(4-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 160842378
[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158132179
[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315789
[1-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[1-[[4-chloro-2-(4-ethylpiperazin-1-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[1-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 159939290
[4-[[2-(4-cyclopropylpiperazin-1-yl)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158518240

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 135332264) is N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCOCC3)CC2)n1.
What is the InChIKey of N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is PZKGZRGOZBTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O3/c1-16(29)23-20-4-5-28(24-20)21(30)27-8-6-25(7-9-27)15-17-2-3-18(22)14-19(17)26-10-12-31-13-11-26/h2-5,14H,6-13,15H2,1H3,(H,23,24,29).
What are the key properties of N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 446.94 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).