1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea

C20H23N7O — CID 97438298

IUPAC1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1-n1cncn1)Nc1ccnn1C[C@@H]1CC=CCC1
InChIInChI=1S/C20H23N7O/c28-20(22-12-17-8-4-5-9-18(17)27-15-21-14-24-27)25-19-10-11-23-26(19)13-16-6-2-1-3-7-16/h1-2,4-5,8-11,14-16H,3,6-7,12-13H2,(H2,22,25,28)/t16-/m1/s1
InChIKeyKZDUKRJUQHCKJL-MRXNPFEDSA-N
MW377.45 g/mol
LogP3.14
Rot. Bonds6

About 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea

1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 97438298) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea
PubChem CID97438298
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1-n1cncn1)Nc1ccnn1C[C@@H]1CC=CCC1
InChIInChI=1S/C20H23N7O/c28-20(22-12-17-8-4-5-9-18(17)27-15-21-14-24-27)25-19-10-11-23-26(19)13-16-6-2-1-3-7-16/h1-2,4-5,8-11,14-16H,3,6-7,12-13H2,(H2,22,25,28)/t16-/m1/s1
InChIKeyKZDUKRJUQHCKJL-MRXNPFEDSA-N
XLogP3.14
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-(2-ethoxyethyl)urea
CID 97436202
1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea
CID 118776982
1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 97279563
1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 72867260
N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide
CID 72930262
1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 125179560
N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide
CID 46995343
3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 126433094
3-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-1-cyclopropyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 125156602
1-piperidin-1-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 91774810
3-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]furan-2-carboxamide
CID 56756653
1-[2-(cyclopropylmethyl)pyrazol-3-yl]-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 118792578

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 97438298) is 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea is O=C(NCc1ccccc1-n1cncn1)Nc1ccnn1C[C@@H]1CC=CCC1.
What is the InChIKey of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The InChIKey is KZDUKRJUQHCKJL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N7O/c28-20(22-12-17-8-4-5-9-18(17)27-15-21-14-24-27)25-19-10-11-23-26(19)13-16-6-2-1-3-7-16/h1-2,4-5,8-11,14-16H,3,6-7,12-13H2,(H2,22,25,28)/t16-/m1/s1.
What are the key properties of 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 377.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 97438298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).