5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid

C21H24N4O5 — CID 66854866

IUPAC5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NCC2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H24N4O5/c26-18(24-10-4-7-17(24)20(27)22-12-14-8-9-14)13-30-19-11-16(21(28)29)23-25(19)15-5-2-1-3-6-15/h1-3,5-6,11,14,17H,4,7-10,12-13H2,(H,22,27)(H,28,29)/t17-/m0/s1
InChIKeyIVVQHOCDZCUTEN-KRWDZBQOSA-N
MW412.45 g/mol
LogP1.47
Rot. Bonds8

About 5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid

5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 66854866) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid
PubChem CID66854866
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NCC2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C21H24N4O5/c26-18(24-10-4-7-17(24)20(27)22-12-14-8-9-14)13-30-19-11-16(21(28)29)23-25(19)15-5-2-1-3-6-15/h1-3,5-6,11,14,17H,4,7-10,12-13H2,(H,22,27)(H,28,29)/t17-/m0/s1
InChIKeyIVVQHOCDZCUTEN-KRWDZBQOSA-N
XLogP1.47
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate
CID 66855322
2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
CID 66855109
ethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 66856023
(4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66854927
2-ethoxyethyl 4-[2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 66855272
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[2-oxo-2-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid
CID 66855143
cyclobutyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 66855435
ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 66855470
ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate
CID 66854919
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 66855049
4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid
CID 88861278
butyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 66854715

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid (CID 66854866) is 5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NCC2CC2)n(-c2ccccc2)n1.
What is the InChIKey of 5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is IVVQHOCDZCUTEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O5/c26-18(24-10-4-7-17(24)20(27)22-12-14-8-9-14)13-30-19-11-16(21(28)29)23-25(19)15-5-2-1-3-6-15/h1-3,5-6,11,14,17H,4,7-10,12-13H2,(H,22,27)(H,28,29)/t17-/m0/s1.
What are the key properties of 5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid?
5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 66854866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).