1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile

C9H10ClF2N3 — CID 63789146

IUPAC1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESCCC(C)n1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C9H10ClF2N3/c1-3-5(2)15-8(10)6(4-13)7(14-15)9(11)12/h5,9H,3H2,1-2H3
InChIKeyMQEOBDWDFHLKDU-UHFFFAOYSA-N
MW233.65 g/mol
LogP3.32
Rot. Bonds3

About 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile

1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile (PubChem CID 63789146) has the molecular formula C9H10ClF2N3 and a molecular weight of 233.65 g/mol. Its IUPAC name is 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
PubChem CID63789146
Molecular FormulaC9H10ClF2N3
Molecular Weight233.65 g/mol
Exact Mass233.05
IUPAC Name1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESCCC(C)n1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C9H10ClF2N3/c1-3-5(2)15-8(10)6(4-13)7(14-15)9(11)12/h5,9H,3H2,1-2H3
InChIKeyMQEOBDWDFHLKDU-UHFFFAOYSA-N
XLogP3.32
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 21766262
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CID 1475821
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CID 17862858
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CID 22087346
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CID 23392073
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CID 58615539
CID 58615539
CID 63789659
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CID 63790380
CID 63790380

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile (CID 63789146) is 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile is CCC(C)n1nc(C(F)F)c(C#N)c1Cl.
What is the InChIKey of 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is MQEOBDWDFHLKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N3/c1-3-5(2)15-8(10)6(4-13)7(14-15)9(11)12/h5,9H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 233.65 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63789146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).