2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid

C13H12ClN3O3S — CID 43357472

IUPAC2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H12ClN3O3S/c1-7-8(11(14)17(2)16-7)3-4-10(18)15-12-9(13(19)20)5-6-21-12/h3-6H,1-2H3,(H,15,18)(H,19,20)/b4-3+
InChIKeyPRFYTDPSGIWMJN-ONEGZZNKSA-N
MW325.78 g/mol
LogP2.79
Rot. Bonds4

About 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid

2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (PubChem CID 43357472) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
PubChem CID43357472
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H12ClN3O3S/c1-7-8(11(14)17(2)16-7)3-4-10(18)15-12-9(13(19)20)5-6-21-12/h3-6H,1-2H3,(H,15,18)(H,19,20)/b4-3+
InChIKeyPRFYTDPSGIWMJN-ONEGZZNKSA-N
XLogP2.79
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51315069
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171476
2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171494
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 25400166
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 134036405
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357417
2-chloro-N'-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 35930069
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43355405
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 51309340
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-phenylmethoxyprop-2-enamide
CID 74626756
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(difluoromethylsulfonyl)phenyl]prop-2-enamide
CID 76857685
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-quinolin-3-ylprop-2-enamide
CID 29330569

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid (CID 43357472) is 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is Cc1nn(C)c(Cl)c1/C=C/C(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is PRFYTDPSGIWMJN-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7-8(11(14)17(2)16-7)3-4-10(18)15-12-9(13(19)20)5-6-21-12/h3-6H,1-2H3,(H,15,18)(H,19,20)/b4-3+.
What are the key properties of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid?
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 325.78 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 43357472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).