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

C23H18ClN7O3 — CID 162691727

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C23H18ClN7O3/c1-14(13-30-8-7-20(29-30)16-5-6-17(12-25)19(24)10-16)26-23(32)22-11-21(27-28-22)15-3-2-4-18(9-15)31(33)34/h2-11,14H,13H2,1H3,(H,26,32)(H,27,28)/t14-/m0/s1
InChIKeyCYCFOBBFGUZNLE-AWEZNQCLSA-N
MW475.90 g/mol
LogP4.19
Rot. Bonds7

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

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 162691727) has the molecular formula C23H18ClN7O3 and a molecular weight of 475.90 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID162691727
Molecular FormulaC23H18ClN7O3
Molecular Weight475.90 g/mol
Exact Mass475.12
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C23H18ClN7O3/c1-14(13-30-8-7-20(29-30)16-5-6-17(12-25)19(24)10-16)26-23(32)22-11-21(27-28-22)15-3-2-4-18(9-15)31(33)34/h2-11,14H,13H2,1H3,(H,26,32)(H,27,28)/t14-/m0/s1
InChIKeyCYCFOBBFGUZNLE-AWEZNQCLSA-N
XLogP4.19
TPSA142.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 162691720
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 162691732
3-benzoyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 162691717
3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 70656120
4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide
CID 155550080
N-[(2R)-1-[3-(4-cyano-3-methylphenyl)pyrazol-1-yl]propan-2-yl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 70656693
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 70656076
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyridine-2-carboxamide
CID 70656387
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
CID 67171867
5-chloro-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyrazine-2-carboxamide
CID 77147129
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70656026
2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide
CID 70656082

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-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 162691727) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-nitrophenyl)-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-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cccc([N+](=O)[O-])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-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CYCFOBBFGUZNLE-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18ClN7O3/c1-14(13-30-8-7-20(29-30)16-5-6-17(12-25)19(24)10-16)26-23(32)22-11-21(27-28-22)15-3-2-4-18(9-15)31(33)34/h2-11,14H,13H2,1H3,(H,26,32)(H,27,28)/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-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 475.90 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 162691727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).