4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide

C9H6ClF3N6O3 — CID 135523664

IUPAC4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H6ClF3N6O3/c10-5-6(16-17-7(5)19(21)22)8(20)15-4-1-14-18(2-4)3-9(11,12)13/h1-2H,3H2,(H,15,20)(H,16,17)
InChIKeyCCIAXRBOZKLWSX-UHFFFAOYSA-N
MW338.63 g/mol
LogP1.98
Rot. Bonds4

About 4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide

4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide (PubChem CID 135523664) has the molecular formula C9H6ClF3N6O3 and a molecular weight of 338.63 g/mol. Its IUPAC name is 4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide
PubChem CID135523664
Molecular FormulaC9H6ClF3N6O3
Molecular Weight338.63 g/mol
Exact Mass338.01
IUPAC Name4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(CC(F)(F)F)c1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H6ClF3N6O3/c10-5-6(16-17-7(5)19(21)22)8(20)15-4-1-14-18(2-4)3-9(11,12)13/h1-2H,3H2,(H,15,20)(H,16,17)
InChIKeyCCIAXRBOZKLWSX-UHFFFAOYSA-N
XLogP1.98
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.63
LogP ≤ 51.98
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

4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135454659
4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803742
4-chloro-5-nitro-1H-pyrazole-3-carbohydrazide
CID 135645599
4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803520
3-ethoxy-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 95741259
2-chloro-6-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzamide
CID 95741363
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339
4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803634
N-(5-bromo-2-pyridinyl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
CID 135803518
4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803711
4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803693
3,3-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butanamide
CID 95741403

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide (CID 135523664) is 4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide is O=C(Nc1cnn(CC(F)(F)F)c1)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is CCIAXRBOZKLWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N6O3/c10-5-6(16-17-7(5)19(21)22)8(20)15-4-1-14-18(2-4)3-9(11,12)13/h1-2H,3H2,(H,15,20)(H,16,17).
What are the key properties of 4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide?
4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 338.63 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135523664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).