[1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine

C14H18ClN3 — CID 39095767

IUPAC[1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine
SMILESCC(C)(C)n1cc(CN)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H18ClN3/c1-14(2,3)18-9-11(8-16)13(17-18)10-4-6-12(15)7-5-10/h4-7,9H,8,16H2,1-3H3
InChIKeyJYPCZKIOSXIUML-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.42
Rot. Bonds2

About [1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine

[1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine (PubChem CID 39095767) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is [1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine
PubChem CID39095767
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name[1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine
SMILESCC(C)(C)n1cc(CN)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H18ClN3/c1-14(2,3)18-9-11(8-16)13(17-18)10-4-6-12(15)7-5-10/h4-7,9H,8,16H2,1-3H3
InChIKeyJYPCZKIOSXIUML-UHFFFAOYSA-N
XLogP3.42
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-tert-butyl-3-(3,4-dichlorophenyl)pyrazol-4-yl]methanamine
CID 39095770
2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid
CID 39096056
[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methanol
CID 39095867
3-tert-butyl-5-(4-chlorophenyl)imidazol-4-amine
CID 62018861
2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile
CID 39097055
[1-methyl-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methanamine
CID 79485117
1-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096770
3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 39096185
1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 39095972
1-tert-butyl-3-phenylpyrazole-4-carboxylic acid
CID 39095963
[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-4-yl]methanamine
CID 79485113
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanamine
CID 28910773

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine?
The IUPAC name of [1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine (CID 39095767) is [1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine.
What is the SMILES notation for [1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine?
The canonical SMILES for [1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine is CC(C)(C)n1cc(CN)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine?
The InChIKey is JYPCZKIOSXIUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-14(2,3)18-9-11(8-16)13(17-18)10-4-6-12(15)7-5-10/h4-7,9H,8,16H2,1-3H3.
What are the key properties of [1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine?
[1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine has a molecular weight of 263.77 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine is sourced from PubChem (CID 39095767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).