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

C23H18ClFN6O — CID 162691720

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C23H18ClFN6O/c1-14(13-31-8-7-20(30-31)16-5-6-17(12-26)19(24)10-16)27-23(32)22-11-21(28-29-22)15-3-2-4-18(25)9-15/h2-11,14H,13H2,1H3,(H,27,32)(H,28,29)/t14-/m0/s1
InChIKeyWXEPXVLFCWXRKU-AWEZNQCLSA-N
MW448.89 g/mol
LogP4.42
Rot. Bonds6

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

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 162691720) has the molecular formula C23H18ClFN6O and a molecular weight of 448.89 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID162691720
Molecular FormulaC23H18ClFN6O
Molecular Weight448.89 g/mol
Exact Mass448.12
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C23H18ClFN6O/c1-14(13-31-8-7-20(30-31)16-5-6-17(12-26)19(24)10-16)27-23(32)22-11-21(28-29-22)15-3-2-4-18(25)9-15/h2-11,14H,13H2,1H3,(H,27,32)(H,28,29)/t14-/m0/s1
InChIKeyWXEPXVLFCWXRKU-AWEZNQCLSA-N
XLogP4.42
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 162691720) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cccc(F)c2)n[nH]1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is WXEPXVLFCWXRKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18ClFN6O/c1-14(13-31-8-7-20(30-31)16-5-6-17(12-26)19(24)10-16)27-23(32)22-11-21(28-29-22)15-3-2-4-18(25)9-15/h2-11,14H,13H2,1H3,(H,27,32)(H,28,29)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 448.89 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 162691720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).