3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

C19H16ClFN6O2 — CID 66576367

IUPAC3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)[nH]n1
InChIInChI=1S/C19H16ClFN6O2/c1-10(23-19(29)18-7-17(11(2)28)24-25-18)9-27-4-3-16(26-27)12-5-14(20)13(8-22)15(21)6-12/h3-7,10H,9H2,1-2H3,(H,23,29)(H,24,25)/t10-/m0/s1
InChIKeyDWSRTBGIAZWVOI-JTQLQIEISA-N
MW414.83 g/mol
LogP2.96
Rot. Bonds6

About 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 66576367) has the molecular formula C19H16ClFN6O2 and a molecular weight of 414.83 g/mol. Its IUPAC name is 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID66576367
Molecular FormulaC19H16ClFN6O2
Molecular Weight414.83 g/mol
Exact Mass414.10
IUPAC Name3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)[nH]n1
InChIInChI=1S/C19H16ClFN6O2/c1-10(23-19(29)18-7-17(11(2)28)24-25-18)9-27-4-3-16(26-27)12-5-14(20)13(8-22)15(21)6-12/h3-7,10H,9H2,1-2H3,(H,23,29)(H,24,25)/t10-/m0/s1
InChIKeyDWSRTBGIAZWVOI-JTQLQIEISA-N
XLogP2.96
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (CID 66576367) is 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)[nH]n1.
What is the InChIKey of 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is DWSRTBGIAZWVOI-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16ClFN6O2/c1-10(23-19(29)18-7-17(11(2)28)24-25-18)9-27-4-3-16(26-27)12-5-14(20)13(8-22)15(21)6-12/h3-7,10H,9H2,1-2H3,(H,23,29)(H,24,25)/t10-/m0/s1.
What are the key properties of 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 414.83 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 66576367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).