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

C20H18ClFN6O — CID 123941297

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-N-cyclopropyl-1H-pyrazole-5-carboxamide
SMILESC[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)N(C(=O)c1ccn[nH]1)C1CC1
InChIInChI=1S/C20H18ClFN6O/c1-12(28(14-2-3-14)20(29)19-4-6-24-25-19)11-27-7-5-18(26-27)13-8-16(21)15(10-23)17(22)9-13/h4-9,12,14H,2-3,11H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyOBTDVZGHVKHKIJ-LBPRGKRZSA-N
MW412.86 g/mol
LogP3.63
Rot. Bonds6

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

N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-N-cyclopropyl-1H-pyrazole-5-carboxamide (PubChem CID 123941297) 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]-N-cyclopropyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-N-cyclopropyl-1H-pyrazole-5-carboxamide
PubChem CID123941297
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]-N-cyclopropyl-1H-pyrazole-5-carboxamide
SMILESC[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)N(C(=O)c1ccn[nH]1)C1CC1
InChIInChI=1S/C20H18ClFN6O/c1-12(28(14-2-3-14)20(29)19-4-6-24-25-19)11-27-7-5-18(26-27)13-8-16(21)15(10-23)17(22)9-13/h4-9,12,14H,2-3,11H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyOBTDVZGHVKHKIJ-LBPRGKRZSA-N
XLogP3.63
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-N-cyclopropyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-N-cyclopropyl-1H-pyrazole-5-carboxamide (CID 123941297) is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-N-cyclopropyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-N-cyclopropyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-N-cyclopropyl-1H-pyrazole-5-carboxamide is C[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)N(C(=O)c1ccn[nH]1)C1CC1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-N-cyclopropyl-1H-pyrazole-5-carboxamide?
The InChIKey is OBTDVZGHVKHKIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c1-12(28(14-2-3-14)20(29)19-4-6-24-25-19)11-27-7-5-18(26-27)13-8-16(21)15(10-23)17(22)9-13/h4-9,12,14H,2-3,11H2,1H3,(H,24,25)/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]-N-cyclopropyl-1H-pyrazole-5-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-N-cyclopropyl-1H-pyrazole-5-carboxamide has a molecular weight of 412.86 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-cyclopropyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 123941297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).