3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid

C16H19N3O5 — CID 119214201

IUPAC3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)c2cc(C(C)C)[nH]n2)c1OC
InChIInChI=1S/C16H19N3O5/c1-8(2)10-7-12(19-18-10)15(20)17-11-5-9(16(21)22)6-13(23-3)14(11)24-4/h5-8H,1-4H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyYORIWQUBBKFXNU-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.50
Rot. Bonds6

About 3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid

3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid (PubChem CID 119214201) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
PubChem CID119214201
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)c2cc(C(C)C)[nH]n2)c1OC
InChIInChI=1S/C16H19N3O5/c1-8(2)10-7-12(19-18-10)15(20)17-11-5-9(16(21)22)6-13(23-3)14(11)24-4/h5-8H,1-4H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyYORIWQUBBKFXNU-UHFFFAOYSA-N
XLogP2.50
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 761807
3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
CID 119257679
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214504
N-(2-amino-5-methoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119420641
3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
CID 120606615
N-(5-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 47245202
3-[[4-(cyclopropylmethoxy)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214222
5-propan-2-yl-N-quinolin-8-yl-1H-pyrazole-3-carboxamide
CID 110863444
3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid
CID 120521352
2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 119348890

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid (CID 119214201) is 3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid is COc1cc(C(=O)O)cc(NC(=O)c2cc(C(C)C)[nH]n2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid?
The InChIKey is YORIWQUBBKFXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-8(2)10-7-12(19-18-10)15(20)17-11-5-9(16(21)22)6-13(23-3)14(11)24-4/h5-8H,1-4H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid?
3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid has a molecular weight of 333.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 119214201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).