5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

C20H23N5O3 — CID 19494352

IUPAC5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCn1nccc1CN(CCc1ccccc1)C(=O)c1c(C(=O)O)cnn1C
InChIInChI=1S/C20H23N5O3/c1-3-25-16(9-11-21-25)14-24(12-10-15-7-5-4-6-8-15)19(26)18-17(20(27)28)13-22-23(18)2/h4-9,11,13H,3,10,12,14H2,1-2H3,(H,27,28)
InChIKeyKVDZYJKHOIRTIH-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.22
Rot. Bonds8

About 5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19494352) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19494352
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCn1nccc1CN(CCc1ccccc1)C(=O)c1c(C(=O)O)cnn1C
InChIInChI=1S/C20H23N5O3/c1-3-25-16(9-11-21-25)14-24(12-10-15-7-5-4-6-8-15)19(26)18-17(20(27)28)13-22-23(18)2/h4-9,11,13H,3,10,12,14H2,1-2H3,(H,27,28)
InChIKeyKVDZYJKHOIRTIH-UHFFFAOYSA-N
XLogP2.22
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-4-phenylbutanamide
CID 35520918
5-[ethyl(phenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19623720
1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid
CID 19623708
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-2-phenylacetamide
CID 19454252
5-[ethyl-[(1-ethyl-3-methylpyrazol-4-yl)methyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19623774
5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 138028538
N-[(2-ethylpyrazol-3-yl)methyl]-2-phenylacetamide
CID 19294481
1-ethyl-N-[(2-ethylpyrazol-3-yl)methyl]-3-methyl-N-(2-phenylethyl)pyrazole-4-sulfonamide
CID 29096121
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 100629444
N-[(2-ethylpyrazol-3-yl)methyl]-N,1-dimethylpyrazole-3-carboxamide
CID 19278025
5-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-N-(2-phenylethyl)thiophene-2-sulfonamide
CID 29092270
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19494352) is 5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is CCn1nccc1CN(CCc1ccccc1)C(=O)c1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is KVDZYJKHOIRTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-25-16(9-11-21-25)14-24(12-10-15-7-5-4-6-8-15)19(26)18-17(20(27)28)13-22-23(18)2/h4-9,11,13H,3,10,12,14H2,1-2H3,(H,27,28).
What are the key properties of 5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 381.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylpyrazol-3-yl)methyl-(2-phenylethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19494352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).