1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea

C19H25N7O2 — CID 125439129

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
SMILESCCn1cnnc1CN(C)C(=O)N[C@@H](C)c1cnn(-c2ccc(OC)cc2)c1
InChIInChI=1S/C19H25N7O2/c1-5-25-13-20-23-18(25)12-24(3)19(27)22-14(2)15-10-21-26(11-15)16-6-8-17(28-4)9-7-16/h6-11,13-14H,5,12H2,1-4H3,(H,22,27)/t14-/m0/s1
InChIKeyNFAAYUPQQSEKJB-AWEZNQCLSA-N
MW383.46 g/mol
LogP2.39
Rot. Bonds7

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea (PubChem CID 125439129) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
PubChem CID125439129
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
SMILESCCn1cnnc1CN(C)C(=O)N[C@@H](C)c1cnn(-c2ccc(OC)cc2)c1
InChIInChI=1S/C19H25N7O2/c1-5-25-13-20-23-18(25)12-24(3)19(27)22-14(2)15-10-21-26(11-15)16-6-8-17(28-4)9-7-16/h6-11,13-14H,5,12H2,1-4H3,(H,22,27)/t14-/m0/s1
InChIKeyNFAAYUPQQSEKJB-AWEZNQCLSA-N
XLogP2.39
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
CID 125439130
2-ethylsulfanyl-N-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 125159919
2-ethylsulfanyl-N-[1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 118760994
4,4,4-trifluoro-N-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]butanamide
CID 125164865
3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
CID 125444689
3-[(1R)-1-(4-methoxyphenyl)ethyl]-1-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 131907822
3-acetamido-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide
CID 125159370
3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide
CID 125175106
2-(2,5-dioxoimidazolidin-1-yl)-N-[1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 90653845
N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97124136
2-ethyl-N-[1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-6-oxo-1H-pyridine-3-carboxamide;formic acid
CID 163341143
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea (CID 125439129) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea is CCn1cnnc1CN(C)C(=O)N[C@@H](C)c1cnn(-c2ccc(OC)cc2)c1.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea?
The InChIKey is NFAAYUPQQSEKJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-5-25-13-20-23-18(25)12-24(3)19(27)22-14(2)15-10-21-26(11-15)16-6-8-17(28-4)9-7-16/h6-11,13-14H,5,12H2,1-4H3,(H,22,27)/t14-/m0/s1.
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea has a molecular weight of 383.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea is sourced from PubChem (CID 125439129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).