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

C15H14F2N4O3 — CID 71993426

IUPACN-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC(c2cc(F)ccc2F)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H14F2N4O3/c1-7-14(21(23)24)13(20-19-7)15(22)18-12(8-2-3-8)10-6-9(16)4-5-11(10)17/h4-6,8,12H,2-3H2,1H3,(H,18,22)(H,19,20)
InChIKeyUSXZMOGQFDCNQP-UHFFFAOYSA-N
MW336.30 g/mol
LogP2.79
Rot. Bonds5

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

N-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 71993426) has the molecular formula C15H14F2N4O3 and a molecular weight of 336.30 g/mol. Its IUPAC name is N-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID71993426
Molecular FormulaC15H14F2N4O3
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC NameN-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC(c2cc(F)ccc2F)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H14F2N4O3/c1-7-14(21(23)24)13(20-19-7)15(22)18-12(8-2-3-8)10-6-9(16)4-5-11(10)17/h4-6,8,12H,2-3H2,1H3,(H,18,22)(H,19,20)
InChIKeyUSXZMOGQFDCNQP-UHFFFAOYSA-N
XLogP2.79
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 71993426) is N-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NC(c2cc(F)ccc2F)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of N-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is USXZMOGQFDCNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O3/c1-7-14(21(23)24)13(20-19-7)15(22)18-12(8-2-3-8)10-6-9(16)4-5-11(10)17/h4-6,8,12H,2-3H2,1H3,(H,18,22)(H,19,20).
What are the key properties of N-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 336.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(2,5-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 71993426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).