3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

C10H9F3N6O4 — CID 19511174

IUPAC3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2c(C(F)(F)F)n[nH]c2C)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N6O4/c1-3-4(7(17-15-3)10(11,12)13)14-8(20)5-6(19(21)22)9(23-2)18-16-5/h1-2H3,(H,14,20)(H,15,17)(H,16,18)
InChIKeyYJMSZSBMGXQCIK-UHFFFAOYSA-N
MW334.21 g/mol
LogP1.63
Rot. Bonds4

About 3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19511174) has the molecular formula C10H9F3N6O4 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19511174
Molecular FormulaC10H9F3N6O4
Molecular Weight334.21 g/mol
Exact Mass334.06
IUPAC Name3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2c(C(F)(F)F)n[nH]c2C)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N6O4/c1-3-4(7(17-15-3)10(11,12)13)14-8(20)5-6(19(21)22)9(23-2)18-16-5/h1-2H3,(H,14,20)(H,15,17)(H,16,18)
InChIKeyYJMSZSBMGXQCIK-UHFFFAOYSA-N
XLogP1.63
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 51.63
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19511174) is 3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is COc1n[nH]c(C(=O)Nc2c(C(F)(F)F)n[nH]c2C)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is YJMSZSBMGXQCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6O4/c1-3-4(7(17-15-3)10(11,12)13)14-8(20)5-6(19(21)22)9(23-2)18-16-5/h1-2H3,(H,14,20)(H,15,17)(H,16,18).
What are the key properties of 3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 334.21 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19511174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).