2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine

C8H4ClF2N5O2 — CID 146599166

IUPAC2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cn(-c2cnc(Cl)nc2)nc1C(F)F
InChIInChI=1S/C8H4ClF2N5O2/c9-8-12-1-4(2-13-8)15-3-5(16(17)18)6(14-15)7(10)11/h1-3,7H
InChIKeyZHOPCYGWNDQNNC-UHFFFAOYSA-N
MW275.60 g/mol
LogP2.16
Rot. Bonds3

About 2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine

2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine (PubChem CID 146599166) has the molecular formula C8H4ClF2N5O2 and a molecular weight of 275.60 g/mol. Its IUPAC name is 2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine
PubChem CID146599166
Molecular FormulaC8H4ClF2N5O2
Molecular Weight275.60 g/mol
Exact Mass275.00
IUPAC Name2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cn(-c2cnc(Cl)nc2)nc1C(F)F
InChIInChI=1S/C8H4ClF2N5O2/c9-8-12-1-4(2-13-8)15-3-5(16(17)18)6(14-15)7(10)11/h1-3,7H
InChIKeyZHOPCYGWNDQNNC-UHFFFAOYSA-N
XLogP2.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.60
LogP ≤ 52.16
H-Bond Donors ≤ 50
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

2-Methyl-6-nitropyrazolo[1,5-a]pyrimidine
CID 841035
4-methyl-2-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-6-(trifluoromethyl)pyrimidine
CID 4773324
5-nitro-2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidine
CID 68157326
5-(3-Methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine
CID 90328794
2-[[5-Methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile
CID 118171212
5-(Difluoromethyl)-3-nitropyrazolo[1,5-A]pyrimidine
CID 119056308
1-(Difluoromethyl)-3-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole
CID 135374696
1-(Difluoromethyl)-5-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-triazole
CID 135374817
(NE)-N-[[5-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]methylidene]hydroxylamine
CID 136351914
5-(1H-1,2,4-triazol-1-yl)-4-(trifluoromethyl)-2-pyrimidinecarboxaldehyde Oxime
CID 136387254
1-(4-fluoropyrimidin-5-yl)-N,N,3-trimethylpyrazol-4-amine
CID 158981209
1-(2-fluoropyrimidin-5-yl)-N,N,3-trimethylpyrazol-4-amine
CID 160181677

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine?
The IUPAC name of 2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine (CID 146599166) is 2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine.
What is the SMILES notation for 2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine?
The canonical SMILES for 2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine is O=[N+]([O-])c1cn(-c2cnc(Cl)nc2)nc1C(F)F.
What is the InChIKey of 2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine?
The InChIKey is ZHOPCYGWNDQNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2N5O2/c9-8-12-1-4(2-13-8)15-3-5(16(17)18)6(14-15)7(10)11/h1-3,7H.
What are the key properties of 2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine?
2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine has a molecular weight of 275.60 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]pyrimidine is sourced from PubChem (CID 146599166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).