3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid

C20H25N5O6 — CID 175328097

IUPAC3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(OC)cc(C(C(C)=O)c2nn(C3CCN(C(=O)O)C3)c(N)c2C(N)=O)c1
InChIInChI=1S/C20H25N5O6/c1-10(26)15(11-6-13(30-2)8-14(7-11)31-3)17-16(19(22)27)18(21)25(23-17)12-4-5-24(9-12)20(28)29/h6-8,12,15H,4-5,9,21H2,1-3H3,(H2,22,27)(H,28,29)
InChIKeyJMVIROKVJODOLF-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.23
Rot. Bonds7

About 3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid

3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175328097) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid
PubChem CID175328097
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(OC)cc(C(C(C)=O)c2nn(C3CCN(C(=O)O)C3)c(N)c2C(N)=O)c1
InChIInChI=1S/C20H25N5O6/c1-10(26)15(11-6-13(30-2)8-14(7-11)31-3)17-16(19(22)27)18(21)25(23-17)12-4-5-24(9-12)20(28)29/h6-8,12,15H,4-5,9,21H2,1-3H3,(H2,22,27)(H,28,29)
InChIKeyJMVIROKVJODOLF-UHFFFAOYSA-N
XLogP1.23
TPSA163.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid
CID 175251735
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734922
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;bis(5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide)
CID 158370992
tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 134366088
5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
CID 163208541
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129157921
5-amino-3-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 174885374
5-amino-1-[(3R)-1-butanoylpyrrolidin-3-yl]-3-(4-phenoxycyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide
CID 153157446
tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 163208525
4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 171409110
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 134366109
2-(cyclopropylamino)-2-(3,5-dimethoxyphenyl)acetamide
CID 60796181

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid (CID 175328097) is 3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid is COc1cc(OC)cc(C(C(C)=O)c2nn(C3CCN(C(=O)O)C3)c(N)c2C(N)=O)c1.
What is the InChIKey of 3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is JMVIROKVJODOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-10(26)15(11-6-13(30-2)8-14(7-11)31-3)17-16(19(22)27)18(21)25(23-17)12-4-5-24(9-12)20(28)29/h6-8,12,15H,4-5,9,21H2,1-3H3,(H2,22,27)(H,28,29).
What are the key properties of 3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175328097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).