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

C20H18ClFN6O — CID 86714650

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-cyclopropylpyrazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1ccn(C2CC2)n1
InChIInChI=1S/C20H18ClFN6O/c1-12(24-20(29)19-5-7-28(26-19)14-2-3-14)11-27-6-4-18(25-27)13-8-16(21)15(10-23)17(22)9-13/h4-9,12,14H,2-3,11H2,1H3,(H,24,29)/t12-/m0/s1
InChIKeyADSJFCSDJJCPIG-LBPRGKRZSA-N
MW412.86 g/mol
LogP3.56
Rot. Bonds6

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

N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-cyclopropylpyrazole-3-carboxamide (PubChem CID 86714650) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-cyclopropylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-cyclopropylpyrazole-3-carboxamide
PubChem CID86714650
Molecular FormulaC20H18ClFN6O
Molecular Weight412.86 g/mol
Exact Mass412.12
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-cyclopropylpyrazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1ccn(C2CC2)n1
InChIInChI=1S/C20H18ClFN6O/c1-12(24-20(29)19-5-7-28(26-19)14-2-3-14)11-27-6-4-18(25-27)13-8-16(21)15(10-23)17(22)9-13/h4-9,12,14H,2-3,11H2,1H3,(H,24,29)/t12-/m0/s1
InChIKeyADSJFCSDJJCPIG-LBPRGKRZSA-N
XLogP3.56
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.56
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-cyclopropylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-cyclopropylpyrazole-3-carboxamide (CID 86714650) is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-cyclopropylpyrazole-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-cyclopropylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-cyclopropylpyrazole-3-carboxamide is C[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1ccn(C2CC2)n1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-cyclopropylpyrazole-3-carboxamide?
The InChIKey is ADSJFCSDJJCPIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c1-12(24-20(29)19-5-7-28(26-19)14-2-3-14)11-27-6-4-18(25-27)13-8-16(21)15(10-23)17(22)9-13/h4-9,12,14H,2-3,11H2,1H3,(H,24,29)/t12-/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-cyclopropylpyrazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-cyclopropylpyrazole-3-carboxamide has a molecular weight of 412.86 g/mol, XLogP of 3.56, 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-cyclopropylpyrazole-3-carboxamide is sourced from PubChem (CID 86714650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).