N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline

C18H14F3N5O4 — CID 133449248

IUPACN-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCn1cc(CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(-c2ccccc2)n1
InChIInChI=1S/C18H14F3N5O4/c1-24-10-12(16(23-24)11-5-3-2-4-6-11)9-22-17-14(25(27)28)7-13(18(19,20)21)8-15(17)26(29)30/h2-8,10,22H,9H2,1H3
InChIKeyVUTQQCYOJJTLKR-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.53
Rot. Bonds6

About N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline

N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 133449248) has the molecular formula C18H14F3N5O4 and a molecular weight of 421.34 g/mol. Its IUPAC name is N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID133449248
Molecular FormulaC18H14F3N5O4
Molecular Weight421.34 g/mol
Exact Mass421.10
IUPAC NameN-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCn1cc(CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(-c2ccccc2)n1
InChIInChI=1S/C18H14F3N5O4/c1-24-10-12(16(23-24)11-5-3-2-4-6-11)9-22-17-14(25(27)28)7-13(18(19,20)21)8-15(17)26(29)30/h2-8,10,22H,9H2,1H3
InChIKeyVUTQQCYOJJTLKR-UHFFFAOYSA-N
XLogP4.53
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.53
H-Bond Donors ≤ 51
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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133444905
[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133449049
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133449070
3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
CID 133449076
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline (CID 133449248) is N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline is Cn1cc(CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(-c2ccccc2)n1.
What is the InChIKey of N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is VUTQQCYOJJTLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O4/c1-24-10-12(16(23-24)11-5-3-2-4-6-11)9-22-17-14(25(27)28)7-13(18(19,20)21)8-15(17)26(29)30/h2-8,10,22H,9H2,1H3.
What are the key properties of N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline?
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 421.34 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 133449248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).