1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C19H25N7O — CID 126430865

IUPAC1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(C)n1cnnc1[C@H](C)NC(=O)N(C)Cc1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H25N7O/c1-13(2)26-12-20-24-18(26)14(3)21-19(27)25(4)11-16-10-17(23-22-16)15-8-6-5-7-9-15/h5-10,12-14H,11H2,1-4H3,(H,21,27)(H,22,23)/t14-/m0/s1
InChIKeyQIIICPIVCLARBR-AWEZNQCLSA-N
MW367.46 g/mol
LogP3.15
Rot. Bonds6

About 1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 126430865) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID126430865
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(C)n1cnnc1[C@H](C)NC(=O)N(C)Cc1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H25N7O/c1-13(2)26-12-20-24-18(26)14(3)21-19(27)25(4)11-16-10-17(23-22-16)15-8-6-5-7-9-15/h5-10,12-14H,11H2,1-4H3,(H,21,27)(H,22,23)/t14-/m0/s1
InChIKeyQIIICPIVCLARBR-AWEZNQCLSA-N
XLogP3.15
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 126430865) is 1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CC(C)n1cnnc1[C@H](C)NC(=O)N(C)Cc1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is QIIICPIVCLARBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N7O/c1-13(2)26-12-20-24-18(26)14(3)21-19(27)25(4)11-16-10-17(23-22-16)15-8-6-5-7-9-15/h5-10,12-14H,11H2,1-4H3,(H,21,27)(H,22,23)/t14-/m0/s1.
What are the key properties of 1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 367.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 126430865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).