1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea

C13H14ClN5O2 — CID 86835858

IUPAC1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1cnn(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C13H14ClN5O2/c1-8-11(12(20)17-18-13(21)15-2)7-16-19(8)10-5-3-4-9(14)6-10/h3-7H,1-2H3,(H,17,20)(H2,15,18,21)
InChIKeyPWBCOMGUNMEUNM-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.41
Rot. Bonds2

About 1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea

1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea (PubChem CID 86835858) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea
PubChem CID86835858
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1cnn(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C13H14ClN5O2/c1-8-11(12(20)17-18-13(21)15-2)7-16-19(8)10-5-3-4-9(14)6-10/h3-7H,1-2H3,(H,17,20)(H2,15,18,21)
InChIKeyPWBCOMGUNMEUNM-UHFFFAOYSA-N
XLogP1.41
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N-(2-hydroxypropyl)-5-methylpyrazole-4-carboxamide
CID 78855753
1-(3-chlorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazole-4-carboxamide
CID 46412300
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
CID 119223906
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid
CID 119199529
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119997822
1-(3-chlorophenyl)-5-methyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119451648
4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119204342
N-(5-bromo-2-methoxyphenyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 55905390
1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one
CID 134561020
1-(3-chlorophenyl)-5-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119512036
N-[1-(aminomethyl)cyclopentyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119566491
1-(3-chlorophenyl)-5-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119512035

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea (CID 86835858) is 1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea is CNC(=O)NNC(=O)c1cnn(-c2cccc(Cl)c2)c1C.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea?
The InChIKey is PWBCOMGUNMEUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-8-11(12(20)17-18-13(21)15-2)7-16-19(8)10-5-3-4-9(14)6-10/h3-7H,1-2H3,(H,17,20)(H2,15,18,21).
What are the key properties of 1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea?
1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea has a molecular weight of 307.74 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea is sourced from PubChem (CID 86835858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).