1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

C18H23N7O — CID 97444275

IUPAC1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1cccc(Cn2ncc(C)c2NC(=O)N[C@H](C)c2n[nH]c(C)n2)c1
InChIInChI=1S/C18H23N7O/c1-11-6-5-7-15(8-11)10-25-17(12(2)9-19-25)22-18(26)20-13(3)16-21-14(4)23-24-16/h5-9,13H,10H2,1-4H3,(H2,20,22,26)(H,21,23,24)/t13-/m1/s1
InChIKeyLIWYDQIZZKJSGC-CYBMUJFWSA-N
MW353.43 g/mol
LogP2.86
Rot. Bonds5

About 1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 97444275) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID97444275
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1cccc(Cn2ncc(C)c2NC(=O)N[C@H](C)c2n[nH]c(C)n2)c1
InChIInChI=1S/C18H23N7O/c1-11-6-5-7-15(8-11)10-25-17(12(2)9-19-25)22-18(26)20-13(3)16-21-14(4)23-24-16/h5-9,13H,10H2,1-4H3,(H2,20,22,26)(H,21,23,24)/t13-/m1/s1
InChIKeyLIWYDQIZZKJSGC-CYBMUJFWSA-N
XLogP2.86
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 46992492
(2S)-2-amino-N-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-4-methylsulfanylbutanamide;hydrochloride
CID 154913635
N-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-2-[(2R)-5-oxopyrrolidin-2-yl]acetamide
CID 95142704
1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea
CID 97033047
1-methyl-1-[[2-(methylamino)pyrimidin-5-yl]methyl]-3-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]urea
CID 118762777
1-[(2R)-butan-2-yl]-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 29057298
1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17249732
4-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 169411131
N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 157016154
2-(benzotriazol-2-yl)-N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]acetamide
CID 46999122
2,3,6-trimethyl-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
CID 97198391
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 125171072

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea (CID 97444275) is 1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea is Cc1cccc(Cn2ncc(C)c2NC(=O)N[C@H](C)c2n[nH]c(C)n2)c1.
What is the InChIKey of 1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is LIWYDQIZZKJSGC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N7O/c1-11-6-5-7-15(8-11)10-25-17(12(2)9-19-25)22-18(26)20-13(3)16-21-14(4)23-24-16/h5-9,13H,10H2,1-4H3,(H2,20,22,26)(H,21,23,24)/t13-/m1/s1.
What are the key properties of 1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 353.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 97444275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).