1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C15H16N6O3S — CID 19471003

IUPAC1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCCn1cc(-c2csc(NC(=O)C(C)n3cc(C(=O)O)cn3)n2)cn1
InChIInChI=1S/C15H16N6O3S/c1-3-20-6-10(4-16-20)12-8-25-15(18-12)19-13(22)9(2)21-7-11(5-17-21)14(23)24/h4-9H,3H2,1-2H3,(H,23,24)(H,18,19,22)
InChIKeyNBFYJRHGCLMVJX-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.12
Rot. Bonds6

About 1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19471003) has the molecular formula C15H16N6O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is 1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19471003
Molecular FormulaC15H16N6O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCCn1cc(-c2csc(NC(=O)C(C)n3cc(C(=O)O)cn3)n2)cn1
InChIInChI=1S/C15H16N6O3S/c1-3-20-6-10(4-16-20)12-8-25-15(18-12)19-13(22)9(2)21-7-11(5-17-21)14(23)24/h4-9H,3H2,1-2H3,(H,23,24)(H,18,19,22)
InChIKeyNBFYJRHGCLMVJX-UHFFFAOYSA-N
XLogP2.12
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19471003) is 1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is CCn1cc(-c2csc(NC(=O)C(C)n3cc(C(=O)O)cn3)n2)cn1.
What is the InChIKey of 1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is NBFYJRHGCLMVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3S/c1-3-20-6-10(4-16-20)12-8-25-15(18-12)19-13(22)9(2)21-7-11(5-17-21)14(23)24/h4-9H,3H2,1-2H3,(H,23,24)(H,18,19,22).
What are the key properties of 1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 360.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19471003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).