1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide

C16H12F4N6O3 — CID 998718

IUPAC1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12F4N6O3/c1-7-14(26(28)29)15(24(2)22-7)16(27)21-11-3-4-25(23-11)6-8-12(19)9(17)5-10(18)13(8)20/h3-5H,6H2,1-2H3,(H,21,23,27)
InChIKeyUIUKLNMWFUCPRN-UHFFFAOYSA-N
MW412.30 g/mol
LogP2.69
Rot. Bonds5

About 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide

1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide (PubChem CID 998718) has the molecular formula C16H12F4N6O3 and a molecular weight of 412.30 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide
PubChem CID998718
Molecular FormulaC16H12F4N6O3
Molecular Weight412.30 g/mol
Exact Mass412.09
IUPAC Name1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12F4N6O3/c1-7-14(26(28)29)15(24(2)22-7)16(27)21-11-3-4-25(23-11)6-8-12(19)9(17)5-10(18)13(8)20/h3-5H,6H2,1-2H3,(H,21,23,27)
InChIKeyUIUKLNMWFUCPRN-UHFFFAOYSA-N
XLogP2.69
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide (CID 998718) is 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide?
The InChIKey is UIUKLNMWFUCPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N6O3/c1-7-14(26(28)29)15(24(2)22-7)16(27)21-11-3-4-25(23-11)6-8-12(19)9(17)5-10(18)13(8)20/h3-5H,6H2,1-2H3,(H,21,23,27).
What are the key properties of 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide?
1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide has a molecular weight of 412.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 998718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).