4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C25H26ClN5O — CID 55720927

IUPAC4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)c1c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C25H26ClN5O/c1-18(2)24-23(17-28-31(24)22-6-3-5-20(26)15-22)25(32)30-12-4-11-29(13-14-30)21-9-7-19(16-27)8-10-21/h3,5-10,15,17-18H,4,11-14H2,1-2H3
InChIKeyRNLSGEQUOHIYRL-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.87
Rot. Bonds4

About 4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720927) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720927
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)c1c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C25H26ClN5O/c1-18(2)24-23(17-28-31(24)22-6-3-5-20(26)15-22)25(32)30-12-4-11-29(13-14-30)21-9-7-19(16-27)8-10-21/h3,5-10,15,17-18H,4,11-14H2,1-2H3
InChIKeyRNLSGEQUOHIYRL-UHFFFAOYSA-N
XLogP4.87
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721063
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110885879
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110885866
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46583951
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 43058846
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31853159
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 30836120
2-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30837385
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
2-fluoro-6-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]benzonitrile
CID 38615630
ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46139157
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55720927) is 4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is CC(C)c1c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is RNLSGEQUOHIYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-18(2)24-23(17-28-31(24)22-6-3-5-20(26)15-22)25(32)30-12-4-11-29(13-14-30)21-9-7-19(16-27)8-10-21/h3,5-10,15,17-18H,4,11-14H2,1-2H3.
What are the key properties of 4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 447.97 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).