N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide

C23H32N4O — CID 59007588

IUPACN-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide
SMILESO=C(N[C@H]1CCCC[C@@H]1CN1CCCCCC1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H32N4O/c28-23(19-10-12-21(13-11-19)27-17-7-14-24-27)25-22-9-4-3-8-20(22)18-26-15-5-1-2-6-16-26/h7,10-14,17,20,22H,1-6,8-9,15-16,18H2,(H,25,28)/t20-,22+/m1/s1
InChIKeyYOWPSYPQCWIEGV-IRLDBZIGSA-N
MW380.54 g/mol
LogP4.04
Rot. Bonds5

About N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide

N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide (PubChem CID 59007588) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide
PubChem CID59007588
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC NameN-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide
SMILESO=C(N[C@H]1CCCC[C@@H]1CN1CCCCCC1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H32N4O/c28-23(19-10-12-21(13-11-19)27-17-7-14-24-27)25-22-9-4-3-8-20(22)18-26-15-5-1-2-6-16-26/h7,10-14,17,20,22H,1-6,8-9,15-16,18H2,(H,25,28)/t20-,22+/m1/s1
InChIKeyYOWPSYPQCWIEGV-IRLDBZIGSA-N
XLogP4.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide (CID 59007588) is N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide is O=C(N[C@H]1CCCC[C@@H]1CN1CCCCCC1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is YOWPSYPQCWIEGV-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H32N4O/c28-23(19-10-12-21(13-11-19)27-17-7-14-24-27)25-22-9-4-3-8-20(22)18-26-15-5-1-2-6-16-26/h7,10-14,17,20,22H,1-6,8-9,15-16,18H2,(H,25,28)/t20-,22+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide?
N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 380.54 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 59007588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).