5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile

C15H17FN4 — CID 100764851

IUPAC5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCC(C)(C)c1nn(Cc2cccc(F)c2)c(N)c1C#N
InChIInChI=1S/C15H17FN4/c1-15(2,3)13-12(8-17)14(18)20(19-13)9-10-5-4-6-11(16)7-10/h4-7H,9,18H2,1-3H3
InChIKeyAZHQMDSBPPMBMJ-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.82
Rot. Bonds2

About 5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile

5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 100764851) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
PubChem CID100764851
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCC(C)(C)c1nn(Cc2cccc(F)c2)c(N)c1C#N
InChIInChI=1S/C15H17FN4/c1-15(2,3)13-12(8-17)14(18)20(19-13)9-10-5-4-6-11(16)7-10/h4-7H,9,18H2,1-3H3
InChIKeyAZHQMDSBPPMBMJ-UHFFFAOYSA-N
XLogP2.82
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole-4-carbonitrile
CID 100764842
5-amino-1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 100765048
5-amino-1-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764922
5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100762004
5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 54300581
5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
CID 55172412
5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765635
5-amino-3-tert-butyl-1-(2-methoxyethyl)pyrazole-4-carbonitrile
CID 100763823
5-amino-1-[(3-methylphenyl)methyl]-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102796480
5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796523
1-[(3-fluorophenyl)methyl]tetrazol-5-amine
CID 79506981
1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 63788260

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile (CID 100764851) is 5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile is CC(C)(C)c1nn(Cc2cccc(F)c2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is AZHQMDSBPPMBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c1-15(2,3)13-12(8-17)14(18)20(19-13)9-10-5-4-6-11(16)7-10/h4-7H,9,18H2,1-3H3.
What are the key properties of 5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile?
5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-tert-butyl-1-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 100764851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).