[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C19H25ClN4O — CID 78769617

IUPAC[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(Cn2nc(C)c(C(=O)N3CCCN(C)CC3)c2Cl)cc1
InChIInChI=1S/C19H25ClN4O/c1-14-5-7-16(8-6-14)13-24-18(20)17(15(2)21-24)19(25)23-10-4-9-22(3)11-12-23/h5-8H,4,9-13H2,1-3H3
InChIKeyKTMHWKRXTUSXJC-UHFFFAOYSA-N
MW360.89 g/mol
LogP2.98
Rot. Bonds3

About [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78769617) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78769617
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(Cn2nc(C)c(C(=O)N3CCCN(C)CC3)c2Cl)cc1
InChIInChI=1S/C19H25ClN4O/c1-14-5-7-16(8-6-14)13-24-18(20)17(15(2)21-24)19(25)23-10-4-9-22(3)11-12-23/h5-8H,4,9-13H2,1-3H3
InChIKeyKTMHWKRXTUSXJC-UHFFFAOYSA-N
XLogP2.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 78774100
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769460
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 46533344
8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 55472623
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 16617318
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 4963728
1-benzyl-5-chloro-3-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55714392
[4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 31368615
[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976104
1-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-N-pentylpiperidine-4-carboxamide
CID 55837609
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769458
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18282347

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78769617) is [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1ccc(Cn2nc(C)c(C(=O)N3CCCN(C)CC3)c2Cl)cc1.
What is the InChIKey of [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is KTMHWKRXTUSXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O/c1-14-5-7-16(8-6-14)13-24-18(20)17(15(2)21-24)19(25)23-10-4-9-22(3)11-12-23/h5-8H,4,9-13H2,1-3H3.
What are the key properties of [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 360.89 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78769617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).