1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid

C12H16N4O2S — CID 114129140

IUPAC1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCC(C)c2nccs2)c1C(=O)O
InChIInChI=1S/C12H16N4O2S/c1-7(11-13-4-5-19-11)6-14-10-9(12(17)18)8(2)15-16(10)3/h4-5,7,14H,6H2,1-3H3,(H,17,18)
InChIKeyGSOQWMVQYYCPML-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.10
Rot. Bonds5

About 1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid (PubChem CID 114129140) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid
PubChem CID114129140
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCC(C)c2nccs2)c1C(=O)O
InChIInChI=1S/C12H16N4O2S/c1-7(11-13-4-5-19-11)6-14-10-9(12(17)18)8(2)15-16(10)3/h4-5,7,14H,6H2,1-3H3,(H,17,18)
InChIKeyGSOQWMVQYYCPML-UHFFFAOYSA-N
XLogP2.10
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyrazole-4-carboxylic acid
CID 63963813
4-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 114127990
1,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carboxylic acid
CID 63757916
5-[[2-(1,3-thiazol-2-yl)propylamino]methyl]furan-3-carboxylic acid
CID 114127035
2-methyl-N-[2-(1,3-thiazol-2-yl)propyl]propanamide
CID 104578837
1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid
CID 63758259
N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-2-amine
CID 104577139
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588564
5-amino-6-[2-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 114129018
3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2-methylpropanoic acid
CID 63756272
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577201
2-amino-2-[2-[2-(1,3-thiazol-2-yl)propylamino]-1,3-thiazol-4-yl]acetic acid
CID 114129193

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid (CID 114129140) is 1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid is Cc1nn(C)c(NCC(C)c2nccs2)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid?
The InChIKey is GSOQWMVQYYCPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-7(11-13-4-5-19-11)6-14-10-9(12(17)18)8(2)15-16(10)3/h4-5,7,14H,6H2,1-3H3,(H,17,18).
What are the key properties of 1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(1,3-thiazol-2-yl)propylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 114129140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).