4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid

C23H27N5O5S — CID 66589737

IUPAC4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid
SMILESCOc1cc(CCc2cc(NC(=O)c3ccc(N4CCN(C(=O)O)CC4)s3)n[nH]2)cc(OC)c1
InChIInChI=1S/C23H27N5O5S/c1-32-17-11-15(12-18(14-17)33-2)3-4-16-13-20(26-25-16)24-22(29)19-5-6-21(34-19)27-7-9-28(10-8-27)23(30)31/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,30,31)(H2,24,25,26,29)
InChIKeyIRIDHUWFRHCEDO-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.33
Rot. Bonds8

About 4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid

4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid (PubChem CID 66589737) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid
PubChem CID66589737
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid
SMILESCOc1cc(CCc2cc(NC(=O)c3ccc(N4CCN(C(=O)O)CC4)s3)n[nH]2)cc(OC)c1
InChIInChI=1S/C23H27N5O5S/c1-32-17-11-15(12-18(14-17)33-2)3-4-16-13-20(26-25-16)24-22(29)19-5-6-21(34-19)27-7-9-28(10-8-27)23(30)31/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,30,31)(H2,24,25,26,29)
InChIKeyIRIDHUWFRHCEDO-UHFFFAOYSA-N
XLogP3.33
TPSA120.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]-5-(4-ethylpiperazin-1-yl)thiophene-2-carboxamide
CID 24962638
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S)-3,5-dimethylpiperazin-1-yl]benzamide
CID 130413665
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 86972575
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide
CID 86972583
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-(4-fluoro-4-methylpiperidin-1-yl)-2-(prop-2-enoylamino)benzamide
CID 167545641
5-(4-cyclopropyl-1,4-diazepan-1-yl)-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrazine-2-carboxamide
CID 66589858
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-5-[3-(methylamino)pyrrolidin-1-yl]pyrazine-2-carboxamide
CID 66589962
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrazine-2-carboxamide
CID 66589888
N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]-5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]thiophene-2-carboxamide
CID 66589935
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide
CID 156742460
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide
CID 86972613
4-acetyl-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 86972590

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid (CID 66589737) is 4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid is COc1cc(CCc2cc(NC(=O)c3ccc(N4CCN(C(=O)O)CC4)s3)n[nH]2)cc(OC)c1.
What is the InChIKey of 4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid?
The InChIKey is IRIDHUWFRHCEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-32-17-11-15(12-18(14-17)33-2)3-4-16-13-20(26-25-16)24-22(29)19-5-6-21(34-19)27-7-9-28(10-8-27)23(30)31/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,30,31)(H2,24,25,26,29).
What are the key properties of 4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid?
4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid has a molecular weight of 485.57 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]thiophen-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66589737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).