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

C21H20ClFN6O — CID 86714647

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide
SMILESCC(C)=Cn1ccc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)n1
InChIInChI=1S/C21H20ClFN6O/c1-13(2)11-28-7-5-20(27-28)21(30)25-14(3)12-29-6-4-19(26-29)15-8-17(22)16(10-24)18(23)9-15/h4-9,11,14H,12H2,1-3H3,(H,25,30)/t14-/m0/s1
InChIKeyRQHQBSSOIILUDD-AWEZNQCLSA-N
MW426.88 g/mol
LogP4.11
Rot. Bonds6

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

N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide (PubChem CID 86714647) has the molecular formula C21H20ClFN6O and a molecular weight of 426.88 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide
PubChem CID86714647
Molecular FormulaC21H20ClFN6O
Molecular Weight426.88 g/mol
Exact Mass426.14
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide
SMILESCC(C)=Cn1ccc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)n1
InChIInChI=1S/C21H20ClFN6O/c1-13(2)11-28-7-5-20(27-28)21(30)25-14(3)12-29-6-4-19(26-29)15-8-17(22)16(10-24)18(23)9-15/h4-9,11,14H,12H2,1-3H3,(H,25,30)/t14-/m0/s1
InChIKeyRQHQBSSOIILUDD-AWEZNQCLSA-N
XLogP4.11
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide (CID 86714647) is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide is CC(C)=Cn1ccc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)n1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide?
The InChIKey is RQHQBSSOIILUDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClFN6O/c1-13(2)11-28-7-5-20(27-28)21(30)25-14(3)12-29-6-4-19(26-29)15-8-17(22)16(10-24)18(23)9-15/h4-9,11,14H,12H2,1-3H3,(H,25,30)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide has a molecular weight of 426.88 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-methylprop-1-enyl)pyrazole-3-carboxamide is sourced from PubChem (CID 86714647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).