N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C13H9F2N5O3 — CID 95237426

IUPACN-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N[C@H](C#N)c2ccc(F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H9F2N5O3/c1-6-12(20(22)23)11(19-18-6)13(21)17-10(5-16)8-3-2-7(14)4-9(8)15/h2-4,10H,1H3,(H,17,21)(H,18,19)/t10-/m1/s1
InChIKeyDMUSPSFQYDJVGJ-SNVBAGLBSA-N
MW321.24 g/mol
LogP1.90
Rot. Bonds4

About N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 95237426) has the molecular formula C13H9F2N5O3 and a molecular weight of 321.24 g/mol. Its IUPAC name is N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID95237426
Molecular FormulaC13H9F2N5O3
Molecular Weight321.24 g/mol
Exact Mass321.07
IUPAC NameN-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N[C@H](C#N)c2ccc(F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H9F2N5O3/c1-6-12(20(22)23)11(19-18-6)13(21)17-10(5-16)8-3-2-7(14)4-9(8)15/h2-4,10H,1H3,(H,17,21)(H,18,19)/t10-/m1/s1
InChIKeyDMUSPSFQYDJVGJ-SNVBAGLBSA-N
XLogP1.90
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 95237426) is N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)N[C@H](C#N)c2ccc(F)cc2F)c1[N+](=O)[O-].
What is the InChIKey of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is DMUSPSFQYDJVGJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H9F2N5O3/c1-6-12(20(22)23)11(19-18-6)13(21)17-10(5-16)8-3-2-7(14)4-9(8)15/h2-4,10H,1H3,(H,17,21)(H,18,19)/t10-/m1/s1.
What are the key properties of N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 321.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95237426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).