3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid

C15H17N3O5 — CID 19579262

IUPAC3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCOc1cc(CNC(=O)c2cc(C(=O)O)n(C)n2)cc(OC)c1
InChIInChI=1S/C15H17N3O5/c1-18-13(15(20)21)7-12(17-18)14(19)16-8-9-4-10(22-2)6-11(5-9)23-3/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyPSHGIKQUURLIEM-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.07
Rot. Bonds6

About 3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid

3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19579262) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19579262
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCOc1cc(CNC(=O)c2cc(C(=O)O)n(C)n2)cc(OC)c1
InChIInChI=1S/C15H17N3O5/c1-18-13(15(20)21)7-12(17-18)14(19)16-8-9-4-10(22-2)6-11(5-9)23-3/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyPSHGIKQUURLIEM-UHFFFAOYSA-N
XLogP1.07
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 47024016
N-[(3,5-dimethoxyphenyl)methyl]pyrazine-2-carboxamide
CID 24746893
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
(4-tert-butylphenyl)methanamine;3-methoxycarbonyl-1-methylpyrazole-5-carboxylic acid;methyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylate
CID 158955718
5-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 4777142
1-methyl-3-N,5-N-bis(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
CID 29097126
1-methyl-6-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]pyridazine-3-carboxamide
CID 31791793
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 51143128
6-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 61028665
N-[(4-methoxyphenyl)methyl]-1-methyl-5-(thiophene-2-carbonylamino)pyrazole-3-carboxamide
CID 51999191
N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 22954105
N-benzyl-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 110373063

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 19579262) is 3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid is COc1cc(CNC(=O)c2cc(C(=O)O)n(C)n2)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is PSHGIKQUURLIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-18-13(15(20)21)7-12(17-18)14(19)16-8-9-4-10(22-2)6-11(5-9)23-3/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19579262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).