2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C17H22ClN7 — CID 56896993

IUPAC2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCc1nn(CCn2ccnc2-c2cc3n(n2)CCCNC3)c(C)c1Cl
InChIInChI=1S/C17H22ClN7/c1-12-16(18)13(2)24(21-12)9-8-23-7-5-20-17(23)15-10-14-11-19-4-3-6-25(14)22-15/h5,7,10,19H,3-4,6,8-9,11H2,1-2H3
InChIKeyYRJPUUFFLPAXTD-UHFFFAOYSA-N
MW359.87 g/mol
LogP2.41
Rot. Bonds4

About 2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 56896993) has the molecular formula C17H22ClN7 and a molecular weight of 359.87 g/mol. Its IUPAC name is 2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID56896993
Molecular FormulaC17H22ClN7
Molecular Weight359.87 g/mol
Exact Mass359.16
IUPAC Name2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCc1nn(CCn2ccnc2-c2cc3n(n2)CCCNC3)c(C)c1Cl
InChIInChI=1S/C17H22ClN7/c1-12-16(18)13(2)24(21-12)9-8-23-7-5-20-17(23)15-10-14-11-19-4-3-6-25(14)22-15/h5,7,10,19H,3-4,6,8-9,11H2,1-2H3
InChIKeyYRJPUUFFLPAXTD-UHFFFAOYSA-N
XLogP2.41
TPSA65.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.87
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 56896993) is 2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is Cc1nn(CCn2ccnc2-c2cc3n(n2)CCCNC3)c(C)c1Cl.
What is the InChIKey of 2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is YRJPUUFFLPAXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7/c1-12-16(18)13(2)24(21-12)9-8-23-7-5-20-17(23)15-10-14-11-19-4-3-6-25(14)22-15/h5,7,10,19H,3-4,6,8-9,11H2,1-2H3.
What are the key properties of 2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 359.87 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56896993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).