5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile

C10H6ClF2N5 — CID 63789860

IUPAC5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile
SMILESCc1cc(-n2nc(C(F)F)c(C#N)c2Cl)ncn1
InChIInChI=1S/C10H6ClF2N5/c1-5-2-7(16-4-15-5)18-9(11)6(3-14)8(17-18)10(12)13/h2,4,10H,1H3
InChIKeyOCBBEDMSCLSSAM-UHFFFAOYSA-N
MW269.64 g/mol
LogP2.43
Rot. Bonds2

About 5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile

5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile (PubChem CID 63789860) has the molecular formula C10H6ClF2N5 and a molecular weight of 269.64 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile
PubChem CID63789860
Molecular FormulaC10H6ClF2N5
Molecular Weight269.64 g/mol
Exact Mass269.03
IUPAC Name5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile
SMILESCc1cc(-n2nc(C(F)F)c(C#N)c2Cl)ncn1
InChIInChI=1S/C10H6ClF2N5/c1-5-2-7(16-4-15-5)18-9(11)6(3-14)8(17-18)10(12)13/h2,4,10H,1H3
InChIKeyOCBBEDMSCLSSAM-UHFFFAOYSA-N
XLogP2.43
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.64
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile (CID 63789860) is 5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile is Cc1cc(-n2nc(C(F)F)c(C#N)c2Cl)ncn1.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The InChIKey is OCBBEDMSCLSSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N5/c1-5-2-7(16-4-15-5)18-9(11)6(3-14)8(17-18)10(12)13/h2,4,10H,1H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile?
5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile has a molecular weight of 269.64 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63789860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).