2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid

C19H17N3O4 — CID 35521452

IUPAC2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
SMILESCOc1cccc(Cn2cc(NC(=O)c3ccccc3C(=O)O)cn2)c1
InChIInChI=1S/C19H17N3O4/c1-26-15-6-4-5-13(9-15)11-22-12-14(10-20-22)21-18(23)16-7-2-3-8-17(16)19(24)25/h2-10,12H,11H2,1H3,(H,21,23)(H,24,25)
InChIKeyYHAGOUUPROGFNL-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.89
Rot. Bonds6

About 2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid

2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid (PubChem CID 35521452) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
PubChem CID35521452
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
SMILESCOc1cccc(Cn2cc(NC(=O)c3ccccc3C(=O)O)cn2)c1
InChIInChI=1S/C19H17N3O4/c1-26-15-6-4-5-13(9-15)11-22-12-14(10-20-22)21-18(23)16-7-2-3-8-17(16)19(24)25/h2-10,12H,11H2,1H3,(H,21,23)(H,24,25)
InChIKeyYHAGOUUPROGFNL-UHFFFAOYSA-N
XLogP2.89
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410106
2-bromo-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410114
4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496247
2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 39853418
2-[4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500639
2-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 35521443
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(2-methylphenyl)urea
CID 17284912
3-amino-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212469
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pentanamide
CID 35521519
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414149
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 19447912

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid (CID 35521452) is 2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid is COc1cccc(Cn2cc(NC(=O)c3ccccc3C(=O)O)cn2)c1.
What is the InChIKey of 2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid?
The InChIKey is YHAGOUUPROGFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-26-15-6-4-5-13(9-15)11-22-12-14(10-20-22)21-18(23)16-7-2-3-8-17(16)19(24)25/h2-10,12H,11H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid?
2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid has a molecular weight of 351.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 35521452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).