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

C18H27N7O — CID 97279563

IUPAC1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
SMILESCc1nc(C)n(CCCNC(=O)Nc2ccnn2C[C@@H]2CC=CCC2)n1
InChIInChI=1S/C18H27N7O/c1-14-21-15(2)24(23-14)12-6-10-19-18(26)22-17-9-11-20-25(17)13-16-7-4-3-5-8-16/h3-4,9,11,16H,5-8,10,12-13H2,1-2H3,(H2,19,22,26)/t16-/m1/s1
InChIKeyUBAIALJCYCCGIT-MRXNPFEDSA-N
MW357.46 g/mol
LogP2.66
Rot. Bonds7

About 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

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 (PubChem CID 97279563) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
PubChem CID97279563
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
SMILESCc1nc(C)n(CCCNC(=O)Nc2ccnn2C[C@@H]2CC=CCC2)n1
InChIInChI=1S/C18H27N7O/c1-14-21-15(2)24(23-14)12-6-10-19-18(26)22-17-9-11-20-25(17)13-16-7-4-3-5-8-16/h3-4,9,11,16H,5-8,10,12-13H2,1-2H3,(H2,19,22,26)/t16-/m1/s1
InChIKeyUBAIALJCYCCGIT-MRXNPFEDSA-N
XLogP2.66
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)n(CCCNC(=O)Nc2ccnn2C[C@@H]2CC=CCC2)n1.
What is the InChIKey of 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?
The InChIKey is UBAIALJCYCCGIT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N7O/c1-14-21-15(2)24(23-14)12-6-10-19-18(26)22-17-9-11-20-25(17)13-16-7-4-3-5-8-16/h3-4,9,11,16H,5-8,10,12-13H2,1-2H3,(H2,19,22,26)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 357.46 g/mol, XLogP of 2.66, 7 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-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 97279563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).