1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C17H21N7O — CID 96518673

IUPAC1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESC[C@@H](Cn1cncn1)NC(=O)N[C@H](C)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H21N7O/c1-13(10-23-12-18-11-20-23)21-17(25)22-14(2)15-4-6-16(7-5-15)24-9-3-8-19-24/h3-9,11-14H,10H2,1-2H3,(H2,21,22,25)/t13-,14+/m0/s1
InChIKeyKDDYCTBDMVVJJN-UONOGXRCSA-N
MW339.40 g/mol
LogP1.91
Rot. Bonds6

About 1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 96518673) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID96518673
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESC[C@@H](Cn1cncn1)NC(=O)N[C@H](C)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H21N7O/c1-13(10-23-12-18-11-20-23)21-17(25)22-14(2)15-4-6-16(7-5-15)24-9-3-8-19-24/h3-9,11-14H,10H2,1-2H3,(H2,21,22,25)/t13-,14+/m0/s1
InChIKeyKDDYCTBDMVVJJN-UONOGXRCSA-N
XLogP1.91
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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3-ethoxy-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 95990109
1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94016952
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1-(1-hydroxybutan-2-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 110911522
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3-hydroxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-2-carboxamide
CID 154805729
2-(1-hydroxycyclopentyl)-N-[1-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 111540891
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
5-methoxy-1,3-dimethyl-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 96518673) is 1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is C[C@@H](Cn1cncn1)NC(=O)N[C@H](C)c1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is KDDYCTBDMVVJJN-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21N7O/c1-13(10-23-12-18-11-20-23)21-17(25)22-14(2)15-4-6-16(7-5-15)24-9-3-8-19-24/h3-9,11-14H,10H2,1-2H3,(H2,21,22,25)/t13-,14+/m0/s1.
What are the key properties of 1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 339.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 96518673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).