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

C19H25N7O — CID 126450017

IUPAC1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(C)n1cc(CN(C)C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cn1
InChIInChI=1S/C19H25N7O/c1-14(2)25-11-16(9-21-25)10-24(4)19(27)23-15(3)17-5-7-18(8-6-17)26-13-20-12-22-26/h5-9,11-15H,10H2,1-4H3,(H,23,27)/t15-/m0/s1
InChIKeyGOEFAJCSZBXENG-HNNXBMFYSA-N
MW367.46 g/mol
LogP2.95
Rot. Bonds6

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

1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 126450017) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID126450017
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(C)n1cc(CN(C)C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cn1
InChIInChI=1S/C19H25N7O/c1-14(2)25-11-16(9-21-25)10-24(4)19(27)23-15(3)17-5-7-18(8-6-17)26-13-20-12-22-26/h5-9,11-15H,10H2,1-4H3,(H,23,27)/t15-/m0/s1
InChIKeyGOEFAJCSZBXENG-HNNXBMFYSA-N
XLogP2.95
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 78871257
1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 126432539
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55741373
(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide
CID 95330155
2-(ethylamino)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 97138534
3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 56825761
3-[(1R)-1-(4-methoxyphenyl)ethyl]-1-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 131907822
3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea
CID 125438272
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide
CID 95715538
2-thiophen-3-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 8933948
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 55484925

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 126450017) is 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(C)n1cc(CN(C)C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cn1.
What is the InChIKey of 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is GOEFAJCSZBXENG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N7O/c1-14(2)25-11-16(9-21-25)10-24(4)19(27)23-15(3)17-5-7-18(8-6-17)26-13-20-12-22-26/h5-9,11-15H,10H2,1-4H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 367.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 126450017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).