5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile

C15H16ClFN4 — CID 71606095

IUPAC5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(Cc2cccc(Cl)c2F)c(C#N)c1N
InChIInChI=1S/C15H16ClFN4/c1-15(2,3)21-14(19)10(8-18)12(20-21)7-9-5-4-6-11(16)13(9)17/h4-6H,7,19H2,1-3H3
InChIKeyFLVCOKFXWMISLR-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.48
Rot. Bonds2

About 5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile

5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 71606095) has the molecular formula C15H16ClFN4 and a molecular weight of 306.77 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile
PubChem CID71606095
Molecular FormulaC15H16ClFN4
Molecular Weight306.77 g/mol
Exact Mass306.10
IUPAC Name5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(Cc2cccc(Cl)c2F)c(C#N)c1N
InChIInChI=1S/C15H16ClFN4/c1-15(2,3)21-14(19)10(8-18)12(20-21)7-9-5-4-6-11(16)13(9)17/h4-6H,7,19H2,1-3H3
InChIKeyFLVCOKFXWMISLR-UHFFFAOYSA-N
XLogP3.48
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 71606262
5-amino-1-ethyl-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100761997
5-amino-1-[(2-chlorophenyl)methyl]-3-[(4-chlorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764287
5-amino-1-tert-butyl-3-(ethylamino)pyrazole-4-carbonitrile
CID 102795655
5-amino-3-[(2-fluorophenyl)methyl]-1-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
CID 100766531
5-amino-3-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766310
5-amino-3-(naphthalen-1-ylmethyl)-1-propylpyrazole-4-carbonitrile
CID 100762155
5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 24902916
[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methanamine
CID 102861719
5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100762004
4-[(3-chloro-2-fluorophenyl)methyl]-6-ethyl-1,3,5-triazin-2-amine
CID 82807355
3-tert-butyl-5-(3-chloro-2-fluorophenyl)imidazol-4-amine
CID 114488561

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile (CID 71606095) is 5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile is CC(C)(C)n1nc(Cc2cccc(Cl)c2F)c(C#N)c1N.
What is the InChIKey of 5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is FLVCOKFXWMISLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4/c1-15(2,3)21-14(19)10(8-18)12(20-21)7-9-5-4-6-11(16)13(9)17/h4-6H,7,19H2,1-3H3.
What are the key properties of 5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile?
5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 306.77 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 71606095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).