N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide

C12H6F3N5O4 — CID 122150604

IUPACN-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESN#Cc1cc(NC(=O)c2[nH]ncc2[N+](=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C12H6F3N5O4/c13-12(14,15)24-9-2-1-7(3-6(9)4-16)18-11(21)10-8(20(22)23)5-17-19-10/h1-3,5H,(H,17,19)(H,18,21)
InChIKeyVJMCCKFVKFSMMH-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.34
Rot. Bonds4

About N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide

N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 122150604) has the molecular formula C12H6F3N5O4 and a molecular weight of 341.21 g/mol. Its IUPAC name is N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID122150604
Molecular FormulaC12H6F3N5O4
Molecular Weight341.21 g/mol
Exact Mass341.04
IUPAC NameN-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESN#Cc1cc(NC(=O)c2[nH]ncc2[N+](=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C12H6F3N5O4/c13-12(14,15)24-9-2-1-7(3-6(9)4-16)18-11(21)10-8(20(22)23)5-17-19-10/h1-3,5H,(H,17,19)(H,18,21)
InChIKeyVJMCCKFVKFSMMH-UHFFFAOYSA-N
XLogP2.34
TPSA133.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-cyano-1-methylpyrazol-5-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19479717
4-bromo-N-(4-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19511190
6-(3,5-difluorophenyl)-N-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 90459277
(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 125141428
2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 139384568
4-iodo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19479801
1-methyl-N-[3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19479707
N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479609
[3-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169360068
4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19507747
N-(4-fluorophenyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 59733390
N-(6-imidazol-1-yl-3-pyridinyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 75436161

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide (CID 122150604) is N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide is N#Cc1cc(NC(=O)c2[nH]ncc2[N+](=O)[O-])ccc1OC(F)(F)F.
What is the InChIKey of N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is VJMCCKFVKFSMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N5O4/c13-12(14,15)24-9-2-1-7(3-6(9)4-16)18-11(21)10-8(20(22)23)5-17-19-10/h1-3,5H,(H,17,19)(H,18,21).
What are the key properties of N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 341.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(trifluoromethoxy)phenyl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 122150604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).