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

C21H25N5O6 — CID 175251735

IUPAC3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(C#Cc2nn(C3CCN(C(=O)O)C3)c(NCCO)c2C(N)=O)cc(OC)c1
InChIInChI=1S/C21H25N5O6/c1-31-15-9-13(10-16(11-15)32-2)3-4-17-18(19(22)28)20(23-6-8-27)26(24-17)14-5-7-25(12-14)21(29)30/h9-11,14,23,27H,5-8,12H2,1-2H3,(H2,22,28)(H,29,30)
InChIKeyIZRDUEHYIDNEKC-UHFFFAOYSA-N
MW443.46 g/mol
LogP0.73
Rot. Bonds7

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

3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175251735) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid
PubChem CID175251735
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(C#Cc2nn(C3CCN(C(=O)O)C3)c(NCCO)c2C(N)=O)cc(OC)c1
InChIInChI=1S/C21H25N5O6/c1-31-15-9-13(10-16(11-15)32-2)3-4-17-18(19(22)28)20(23-6-8-27)26(24-17)14-5-7-25(12-14)21(29)30/h9-11,14,23,27H,5-8,12H2,1-2H3,(H2,22,28)(H,29,30)
InChIKeyIZRDUEHYIDNEKC-UHFFFAOYSA-N
XLogP0.73
TPSA152.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide
CID 160668948
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 160668949
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
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
bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol
CID 159165542
3-[5-amino-4-carbamoyl-3-[1-(3,5-dimethoxyphenyl)-2-oxopropyl]pyrazol-1-yl]pyrrolidine-1-carboxylic acid
CID 175328097
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 134366109
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid
CID 138734924
tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 175458762
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
tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 175458771

Frequently Asked Questions

What is the IUPAC name of 3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid (CID 175251735) is 3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid is COc1cc(C#Cc2nn(C3CCN(C(=O)O)C3)c(NCCO)c2C(N)=O)cc(OC)c1.
What is the InChIKey of 3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is IZRDUEHYIDNEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-31-15-9-13(10-16(11-15)32-2)3-4-17-18(19(22)28)20(23-6-8-27)26(24-17)14-5-7-25(12-14)21(29)30/h9-11,14,23,27H,5-8,12H2,1-2H3,(H2,22,28)(H,29,30).
What are the key properties of 3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 443.46 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175251735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).