4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide

C13H15ClF2N6O2 — CID 4770494

IUPAC4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C)c(C(N)=O)n1
InChIInChI=1S/C13H15ClF2N6O2/c1-3-21-4-7(10(19-21)13(17)24)18-8(23)5-22-6(2)9(14)11(20-22)12(15)16/h4,12H,3,5H2,1-2H3,(H2,17,24)(H,18,23)
InChIKeyPTYTYAFZCBXRKL-UHFFFAOYSA-N
MW360.75 g/mol
LogP1.74
Rot. Bonds6

About 4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide

4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide (PubChem CID 4770494) has the molecular formula C13H15ClF2N6O2 and a molecular weight of 360.75 g/mol. Its IUPAC name is 4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide
PubChem CID4770494
Molecular FormulaC13H15ClF2N6O2
Molecular Weight360.75 g/mol
Exact Mass360.09
IUPAC Name4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C)c(C(N)=O)n1
InChIInChI=1S/C13H15ClF2N6O2/c1-3-21-4-7(10(19-21)13(17)24)18-8(23)5-22-6(2)9(14)11(20-22)12(15)16/h4,12H,3,5H2,1-2H3,(H2,17,24)(H,18,23)
InChIKeyPTYTYAFZCBXRKL-UHFFFAOYSA-N
XLogP1.74
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide (CID 4770494) is 4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide is CCn1cc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C)c(C(N)=O)n1.
What is the InChIKey of 4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide?
The InChIKey is PTYTYAFZCBXRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N6O2/c1-3-21-4-7(10(19-21)13(17)24)18-8(23)5-22-6(2)9(14)11(20-22)12(15)16/h4,12H,3,5H2,1-2H3,(H2,17,24)(H,18,23).
What are the key properties of 4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide?
4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide has a molecular weight of 360.75 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 4770494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).