methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate

C12H8F3N3O4 — CID 67364270

IUPACmethyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])nn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H8F3N3O4/c1-22-12(19)9-4-10(18(20)21)16-17(9)5-6-2-7(13)11(15)8(14)3-6/h2-4H,5H2,1H3
InChIKeyJQZSTPUDVPRKRF-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.04
Rot. Bonds4

About methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate

methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate (PubChem CID 67364270) has the molecular formula C12H8F3N3O4 and a molecular weight of 315.21 g/mol. Its IUPAC name is methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
PubChem CID67364270
Molecular FormulaC12H8F3N3O4
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])nn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H8F3N3O4/c1-22-12(19)9-4-10(18(20)21)16-17(9)5-6-2-7(13)11(15)8(14)3-6/h2-4H,5H2,1H3
InChIKeyJQZSTPUDVPRKRF-UHFFFAOYSA-N
XLogP2.04
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544
1-[(4-Fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2427386
1-(2-fluorobenzyl)-3-nitro-1H-pyrazole-5-carboxylic acid
CID 4912833
Ethyl 5-amino-1-(2,3-difluorobenzyl)-1H-pyrazole-3-carboxylate
CID 21891665
Diethyl 1-(2-fluorobenzyl)-1h-pyrazole-3,5-dicarboxylate
CID 22224496
2-ethyl-5-(4-fluoro-benzylamino)-2H-pyrazole-3-carboxylic acid methyl ester
CID 57619383
Ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 58739211
Ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
CID 58739213
5-Amino-2-(3,4,5-trifluoro-benzyl)-2H-pyrazole-3-carboxylic acid methyl ester
CID 67365405
Methyl 1-[(3,5-difluorophenyl)-fluoromethyl]-3-nitropyrazole-5-carboxylate
CID 67377874
Methyl 3-amino-1-[(3,5-difluorophenyl)-fluoromethyl]pyrazole-5-carboxylate
CID 67377982

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate (CID 67364270) is methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate is COC(=O)c1cc([N+](=O)[O-])nn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
The InChIKey is JQZSTPUDVPRKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4/c1-22-12(19)9-4-10(18(20)21)16-17(9)5-6-2-7(13)11(15)8(14)3-6/h2-4H,5H2,1H3.
What are the key properties of methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate?
methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate has a molecular weight of 315.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 67364270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).