1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid

C18H18N4O3 — CID 29096037

IUPAC1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
SMILESC[C@H](NC(=O)c1c(C(=O)O)cnn1C)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H18N4O3/c1-12(13-5-7-14(8-6-13)22-9-3-4-10-22)20-17(23)16-15(18(24)25)11-19-21(16)2/h3-12H,1-2H3,(H,20,23)(H,24,25)/t12-/m0/s1
InChIKeyRBINSOAVCOAKOJ-LBPRGKRZSA-N
MW338.37 g/mol
LogP2.40
Rot. Bonds5

About 1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid

1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid (PubChem CID 29096037) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
PubChem CID29096037
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
SMILESC[C@H](NC(=O)c1c(C(=O)O)cnn1C)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H18N4O3/c1-12(13-5-7-14(8-6-13)22-9-3-4-10-22)20-17(23)16-15(18(24)25)11-19-21(16)2/h3-12H,1-2H3,(H,20,23)(H,24,25)/t12-/m0/s1
InChIKeyRBINSOAVCOAKOJ-LBPRGKRZSA-N
XLogP2.40
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
CID 29095617
1-methyl-5-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrazole-4-carboxylic acid
CID 167853535
1-methyl-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 19474638
1,3,5-trimethyl-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 19281660
5-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 51853873
N-[1-(4-methylphenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 55577942
1-methyl-5-[1-(4-methylphenyl)propylcarbamoyl]pyrazole-4-carboxylic acid
CID 19494192
N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
CID 45153639
1-methyl-5-(6-methylheptan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
CID 44823900
2,3-dimethoxy-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
CID 56725038
2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19485587
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid (CID 29096037) is 1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid is C[C@H](NC(=O)c1c(C(=O)O)cnn1C)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid?
The InChIKey is RBINSOAVCOAKOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12(13-5-7-14(8-6-13)22-9-3-4-10-22)20-17(23)16-15(18(24)25)11-19-21(16)2/h3-12H,1-2H3,(H,20,23)(H,24,25)/t12-/m0/s1.
What are the key properties of 1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid has a molecular weight of 338.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[(1S)-1-(4-pyrrol-1-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 29096037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).