1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C16H19N7O — CID 97212819

IUPAC1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCc1ccn(-c2cccc(NC(=O)N[C@H](C)Cn3cncn3)c2)n1
InChIInChI=1S/C16H19N7O/c1-12-6-7-23(21-12)15-5-3-4-14(8-15)20-16(24)19-13(2)9-22-11-17-10-18-22/h3-8,10-11,13H,9H2,1-2H3,(H2,19,20,24)/t13-/m1/s1
InChIKeyPFKRAYVSTRTIEY-CYBMUJFWSA-N
MW325.38 g/mol
LogP1.98
Rot. Bonds5

About 1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 97212819) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID97212819
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCc1ccn(-c2cccc(NC(=O)N[C@H](C)Cn3cncn3)c2)n1
InChIInChI=1S/C16H19N7O/c1-12-6-7-23(21-12)15-5-3-4-14(8-15)20-16(24)19-13(2)9-22-11-17-10-18-22/h3-8,10-11,13H,9H2,1-2H3,(H2,19,20,24)/t13-/m1/s1
InChIKeyPFKRAYVSTRTIEY-CYBMUJFWSA-N
XLogP1.98
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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1-[4-(morpholin-4-ylmethyl)phenyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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(2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 42563471
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
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 97212819) is 1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is Cc1ccn(-c2cccc(NC(=O)N[C@H](C)Cn3cncn3)c2)n1.
What is the InChIKey of 1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is PFKRAYVSTRTIEY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N7O/c1-12-6-7-23(21-12)15-5-3-4-14(8-15)20-16(24)19-13(2)9-22-11-17-10-18-22/h3-8,10-11,13H,9H2,1-2H3,(H2,19,20,24)/t13-/m1/s1.
What are the key properties of 1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 325.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 97212819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).