3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid

C15H19N3O2S — CID 79489144

IUPAC3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)CCc2cccs2)c1C=CC(=O)O
InChIInChI=1S/C15H19N3O2S/c1-11-13(6-7-14(19)20)15(18(3)16-11)17(2)9-8-12-5-4-10-21-12/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyGMKKJYZXLBUZSV-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.57
Rot. Bonds6

About 3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid

3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 79489144) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
PubChem CID79489144
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)CCc2cccs2)c1C=CC(=O)O
InChIInChI=1S/C15H19N3O2S/c1-11-13(6-7-14(19)20)15(18(3)16-11)17(2)9-8-12-5-4-10-21-12/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyGMKKJYZXLBUZSV-UHFFFAOYSA-N
XLogP2.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 79850299
(E)-3-[1,3-dimethyl-5-[methyl(pyridin-4-ylmethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 43564477
1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide
CID 79493990
3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
CID 79489148
N,1,3-trimethyl-4-[(propan-2-ylamino)methyl]-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
CID 79488921
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8954669
3-[5-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77022695
3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76936139
(E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 9168429
4-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 79487821
(E)-3-[5-[ethyl(2-methylprop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29019039
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid (CID 79489144) is 3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N(C)CCc2cccs2)c1C=CC(=O)O.
What is the InChIKey of 3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is GMKKJYZXLBUZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11-13(6-7-14(19)20)15(18(3)16-11)17(2)9-8-12-5-4-10-21-12/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 305.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 79489144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).