4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid

C19H18N4O3 — CID 108813013

IUPAC4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid
SMILESCn1nc(NC(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccccc1
InChIInChI=1S/C19H18N4O3/c1-23-16(14-5-3-2-4-6-14)11-17(22-23)21-19(26)20-12-13-7-9-15(10-8-13)18(24)25/h2-11H,12H2,1H3,(H,24,25)(H2,20,21,22,26)
InChIKeyKFLTVTKJFYBOTE-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.11
Rot. Bonds5

About 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid

4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 108813013) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid
PubChem CID108813013
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid
SMILESCn1nc(NC(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccccc1
InChIInChI=1S/C19H18N4O3/c1-23-16(14-5-3-2-4-6-14)11-17(22-23)21-19(26)20-12-13-7-9-15(10-8-13)18(24)25/h2-11H,12H2,1H3,(H,24,25)(H2,20,21,22,26)
InChIKeyKFLTVTKJFYBOTE-UHFFFAOYSA-N
XLogP3.11
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate
CID 108813178
1-(3-hydroxypropyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813031
1-(2-hydroxypropyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813006
1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813212
6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid
CID 108812931
1-[2-(2-bromophenyl)ethyl]-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813193
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-(3,5-dimethylphenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813110
4-[[(1-methyl-3-propylpyrazol-5-yl)carbamoylamino]methyl]benzoic acid
CID 122088642
1-(2,6-dichlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813139
4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108812303
1-(4-bromo-3-methylphenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813156

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid (CID 108813013) is 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid is Cn1nc(NC(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is KFLTVTKJFYBOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-23-16(14-5-3-2-4-6-14)11-17(22-23)21-19(26)20-12-13-7-9-15(10-8-13)18(24)25/h2-11H,12H2,1H3,(H,24,25)(H2,20,21,22,26).
What are the key properties of 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid?
4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 108813013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).