4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

C20H23N5O5 — CID 19500372

IUPAC4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2nc(C)c(NC(=O)c3cn(C)nc3C(=O)O)c2C)cc1OC
InChIInChI=1S/C20H23N5O5/c1-11-17(21-19(26)14-10-24(3)23-18(14)20(27)28)12(2)25(22-11)9-13-6-7-15(29-4)16(8-13)30-5/h6-8,10H,9H2,1-5H3,(H,21,26)(H,27,28)
InChIKeySDIRBRPWJGAKDQ-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.25
Rot. Bonds7

About 4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19500372) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19500372
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2nc(C)c(NC(=O)c3cn(C)nc3C(=O)O)c2C)cc1OC
InChIInChI=1S/C20H23N5O5/c1-11-17(21-19(26)14-10-24(3)23-18(14)20(27)28)12(2)25(22-11)9-13-6-7-15(29-4)16(8-13)30-5/h6-8,10H,9H2,1-5H3,(H,21,26)(H,27,28)
InChIKeySDIRBRPWJGAKDQ-UHFFFAOYSA-N
XLogP2.25
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498502
5-chloro-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19341336
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19341334
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-dimethoxybenzamide
CID 19341335
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-ethylbutanamide
CID 19341132
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 19341356
1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502336
5-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-methoxybenzamide
CID 19346674
4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500422
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
CID 19341186
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19341165

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19500372) is 4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is COc1ccc(Cn2nc(C)c(NC(=O)c3cn(C)nc3C(=O)O)c2C)cc1OC.
What is the InChIKey of 4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is SDIRBRPWJGAKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-11-17(21-19(26)14-10-24(3)23-18(14)20(27)28)12(2)25(22-11)9-13-6-7-15(29-4)16(8-13)30-5/h6-8,10H,9H2,1-5H3,(H,21,26)(H,27,28).
What are the key properties of 4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19500372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).