1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea

C21H25N5O — CID 74736507

IUPAC1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
SMILESCc1nn(CCC#N)c(C)c1C1C=CC(NC(=O)NCc2ccccc2)C1
InChIInChI=1S/C21H25N5O/c1-15-20(16(2)26(25-15)12-6-11-22)18-9-10-19(13-18)24-21(27)23-14-17-7-4-3-5-8-17/h3-5,7-10,18-19H,6,12-14H2,1-2H3,(H2,23,24,27)
InChIKeyAPCQHUZDCMJDFU-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.33
Rot. Bonds6

About 1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea

1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea (PubChem CID 74736507) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
PubChem CID74736507
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
SMILESCc1nn(CCC#N)c(C)c1C1C=CC(NC(=O)NCc2ccccc2)C1
InChIInChI=1S/C21H25N5O/c1-15-20(16(2)26(25-15)12-6-11-22)18-9-10-19(13-18)24-21(27)23-14-17-7-4-3-5-8-17/h3-5,7-10,18-19H,6,12-14H2,1-2H3,(H2,23,24,27)
InChIKeyAPCQHUZDCMJDFU-UHFFFAOYSA-N
XLogP3.33
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 163084866
[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
CID 74734998
4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
CID 163136658
N-benzyl-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74735015
1-ethyl-3-[(1R,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 163097026
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 46456760
(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 163168317
3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
CID 163148413
N-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]acetamide
CID 74734861
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 99188694
N-[(3-chlorophenyl)methyl]-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74736545

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea (CID 74736507) is 1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea is Cc1nn(CCC#N)c(C)c1C1C=CC(NC(=O)NCc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The InChIKey is APCQHUZDCMJDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15-20(16(2)26(25-15)12-6-11-22)18-9-10-19(13-18)24-21(27)23-14-17-7-4-3-5-8-17/h3-5,7-10,18-19H,6,12-14H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea has a molecular weight of 363.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 74736507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).