4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid

C19H15N5O4S — CID 58314729

IUPAC4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4csc(C(=O)O)c4)nc23)C(=O)N1
InChIInChI=1S/C19H15N5O4S/c25-16-5-9(18(26)23-16)3-10-7-20-24-15(21-12-1-2-12)6-13(22-17(10)24)11-4-14(19(27)28)29-8-11/h3-4,6-8,12,21H,1-2,5H2,(H,27,28)(H,23,25,26)/b9-3+
InChIKeyZNPOLKIJLQUGFA-YCRREMRBSA-N
MW409.43 g/mol
LogP2.16
Rot. Bonds5

About 4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid

4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 58314729) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID58314729
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC Name4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4csc(C(=O)O)c4)nc23)C(=O)N1
InChIInChI=1S/C19H15N5O4S/c25-16-5-9(18(26)23-16)3-10-7-20-24-15(21-12-1-2-12)6-13(22-17(10)24)11-4-14(19(27)28)29-8-11/h3-4,6-8,12,21H,1-2,5H2,(H,27,28)(H,23,25,26)/b9-3+
InChIKeyZNPOLKIJLQUGFA-YCRREMRBSA-N
XLogP2.16
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[[[4-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)thiophene-2-carbonyl]amino]methyl]benzoic acid
CID 169552572
1-(propan-2-yl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 4914505
1-ethyl-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16227451
5-[[[5-[(3,4-Difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 12001968
4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid
CID 58314311
7-(Cyclopropylamino)-5-(5-(hydroxymethyl)thiophen-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde 2,2,2-trifluoroacetate
CID 86714603
5-[[[5-[(3,4-Difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 91062891
5-[[[3-Fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 91089198
5-[[[5-[(4-Fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 91127604
3-[7-(Thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
CID 126475619
Methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate
CID 86933963
4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid
CID 160010429

Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 58314729) is 4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4csc(C(=O)O)c4)nc23)C(=O)N1.
What is the InChIKey of 4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is ZNPOLKIJLQUGFA-YCRREMRBSA-N. The full InChI is InChI=1S/C19H15N5O4S/c25-16-5-9(18(26)23-16)3-10-7-20-24-15(21-12-1-2-12)6-13(22-17(10)24)11-4-14(19(27)28)29-8-11/h3-4,6-8,12,21H,1-2,5H2,(H,27,28)(H,23,25,26)/b9-3+.
What are the key properties of 4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 409.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58314729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).