1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C18H23N7O2 — CID 97433777

IUPAC1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCOc1ccccc1-c1c(C)nn(C)c1NC(=O)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C18H23N7O2/c1-12(9-25-11-19-10-20-25)21-18(26)22-17-16(13(2)23-24(17)3)14-7-5-6-8-15(14)27-4/h5-8,10-12H,9H2,1-4H3,(H2,21,22,26)/t12-/m0/s1
InChIKeyWCGOPSIPNMZRIB-LBPRGKRZSA-N
MW369.43 g/mol
LogP2.21
Rot. Bonds6

About 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 97433777) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID97433777
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCOc1ccccc1-c1c(C)nn(C)c1NC(=O)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C18H23N7O2/c1-12(9-25-11-19-10-20-25)21-18(26)22-17-16(13(2)23-24(17)3)14-7-5-6-8-15(14)27-4/h5-8,10-12H,9H2,1-4H3,(H2,21,22,26)/t12-/m0/s1
InChIKeyWCGOPSIPNMZRIB-LBPRGKRZSA-N
XLogP2.21
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea
CID 118792010
N-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 134703651
1-(difluoromethyl)-N-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]pyrazole-3-carboxamide
CID 134714289
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]urea
CID 72911546
4-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]thiadiazole-5-carboxamide
CID 110226454
(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 129369537
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 111119606
cyclopentyl 4-[[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzoate
CID 124507477
1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97284665
1-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 29023480
2-phenylmethoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 135104972
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]acetamide
CID 134713407

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 97433777) is 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is COc1ccccc1-c1c(C)nn(C)c1NC(=O)N[C@@H](C)Cn1cncn1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is WCGOPSIPNMZRIB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-12(9-25-11-19-10-20-25)21-18(26)22-17-16(13(2)23-24(17)3)14-7-5-6-8-15(14)27-4/h5-8,10-12H,9H2,1-4H3,(H2,21,22,26)/t12-/m0/s1.
What are the key properties of 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 369.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 97433777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).