2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide

C18H27ClN6O — CID 70736557

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
SMILESCc1nn(CC(=O)NCc2cc3n(n2)CCCN(CC(C)C)C3)cc1Cl
InChIInChI=1S/C18H27ClN6O/c1-13(2)9-23-5-4-6-25-16(10-23)7-15(22-25)8-20-18(26)12-24-11-17(19)14(3)21-24/h7,11,13H,4-6,8-10,12H2,1-3H3,(H,20,26)
InChIKeyBSEOTVRZDBWIDE-UHFFFAOYSA-N
MW378.91 g/mol
LogP2.22
Rot. Bonds6

About 2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide

2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide (PubChem CID 70736557) has the molecular formula C18H27ClN6O and a molecular weight of 378.91 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
PubChem CID70736557
Molecular FormulaC18H27ClN6O
Molecular Weight378.91 g/mol
Exact Mass378.19
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
SMILESCc1nn(CC(=O)NCc2cc3n(n2)CCCN(CC(C)C)C3)cc1Cl
InChIInChI=1S/C18H27ClN6O/c1-13(2)9-23-5-4-6-25-16(10-23)7-15(22-25)8-20-18(26)12-24-11-17(19)14(3)21-24/h7,11,13H,4-6,8-10,12H2,1-3H3,(H,20,26)
InChIKeyBSEOTVRZDBWIDE-UHFFFAOYSA-N
XLogP2.22
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-({5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 70760448
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 53621017
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56778912
N-({5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 70744034
N'-({5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea
CID 70784763
2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide
CID 91797470
1H-Pyrazole-1-acetamide, 4-chloro-3,5-dimethyl-N-[1-(1-methylethyl)-1H-pyrazol-4-yl]-
CID 5303558
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19283452
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19283466
2-(4-chloropyrazol-1-yl)-2-methyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19295780
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19296781
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19296789

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide (CID 70736557) is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide is Cc1nn(CC(=O)NCc2cc3n(n2)CCCN(CC(C)C)C3)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide?
The InChIKey is BSEOTVRZDBWIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O/c1-13(2)9-23-5-4-6-25-16(10-23)7-15(22-25)8-20-18(26)12-24-11-17(19)14(3)21-24/h7,11,13H,4-6,8-10,12H2,1-3H3,(H,20,26).
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide?
2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide has a molecular weight of 378.91 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide is sourced from PubChem (CID 70736557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).