4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile

C16H19N5 — CID 154566776

IUPAC4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(CN2CCc3[nH]nc(C4CC4)c3CC2)c[nH]1
InChIInChI=1S/C16H19N5/c17-8-13-7-11(9-18-13)10-21-5-3-14-15(4-6-21)19-20-16(14)12-1-2-12/h7,9,12,18H,1-6,10H2,(H,19,20)
InChIKeyOZZRXLPYVOENMN-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.09
Rot. Bonds3

About 4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile

4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile (PubChem CID 154566776) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile
PubChem CID154566776
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(CN2CCc3[nH]nc(C4CC4)c3CC2)c[nH]1
InChIInChI=1S/C16H19N5/c17-8-13-7-11(9-18-13)10-21-5-3-14-15(4-6-21)19-20-16(14)12-1-2-12/h7,9,12,18H,1-6,10H2,(H,19,20)
InChIKeyOZZRXLPYVOENMN-UHFFFAOYSA-N
XLogP2.09
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile (CID 154566776) is 4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile is N#Cc1cc(CN2CCc3[nH]nc(C4CC4)c3CC2)c[nH]1.
What is the InChIKey of 4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is OZZRXLPYVOENMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c17-8-13-7-11(9-18-13)10-21-5-3-14-15(4-6-21)19-20-16(14)12-1-2-12/h7,9,12,18H,1-6,10H2,(H,19,20).
What are the key properties of 4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile?
4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 154566776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).