3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

C26H30N6O — CID 55849819

IUPAC3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H30N6O/c1-20-26(21(2)32(29-20)24-7-4-3-5-8-24)28-25(33)13-16-30-14-6-15-31(18-17-30)23-11-9-22(19-27)10-12-23/h3-5,7-12H,6,13-18H2,1-2H3,(H,28,33)
InChIKeyAHJLZFZFDUOQDQ-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.90
Rot. Bonds6

About 3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (PubChem CID 55849819) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
PubChem CID55849819
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H30N6O/c1-20-26(21(2)32(29-20)24-7-4-3-5-8-24)28-25(33)13-16-30-14-6-15-31(18-17-30)23-11-9-22(19-27)10-12-23/h3-5,7-12H,6,13-18H2,1-2H3,(H,28,33)
InChIKeyAHJLZFZFDUOQDQ-UHFFFAOYSA-N
XLogP3.90
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide
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N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
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(2R)-1-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119914202
N-(4-cyanophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
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3-(2,2-dimethylmorpholin-4-yl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 86984169
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-imidazol-1-ylpiperidin-1-yl)propanamide
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3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 9329096
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 55628035
2-(4-phenylpiperazin-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 26551937
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-piperidin-1-ylanilino)acetamide
CID 24511149
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (CID 55849819) is 3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The InChIKey is AHJLZFZFDUOQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-20-26(21(2)32(29-20)24-7-4-3-5-8-24)28-25(33)13-16-30-14-6-15-31(18-17-30)23-11-9-22(19-27)10-12-23/h3-5,7-12H,6,13-18H2,1-2H3,(H,28,33).
What are the key properties of 3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide has a molecular weight of 442.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 55849819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).