[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine

C29H38ClFN6O — CID 158240571

IUPAC[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine
SMILESCC(C)(C)c1cc(CN)n(-c2ccc(F)c(Cl)c2)n1.COc1ccc(-n2nc(C(C)(C)C)cc2CN)cc1
InChIInChI=1S/C15H21N3O.C14H17ClFN3/c1-15(2,3)14-9-12(10-16)18(17-14)11-5-7-13(19-4)8-6-11;1-14(2,3)13-7-10(8-17)19(18-13)9-4-5-12(16)11(15)6-9/h5-9H,10,16H2,1-4H3;4-7H,8,17H2,1-3H3
InChIKeyGFMIGXLEOQKJPU-UHFFFAOYSA-N
MW541.12 g/mol
LogP6.06
Rot. Bonds5

About [3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine

[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine (PubChem CID 158240571) has the molecular formula C29H38ClFN6O and a molecular weight of 541.12 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine
PubChem CID158240571
Molecular FormulaC29H38ClFN6O
Molecular Weight541.12 g/mol
Exact Mass540.28
IUPAC Name[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine
SMILESCC(C)(C)c1cc(CN)n(-c2ccc(F)c(Cl)c2)n1.COc1ccc(-n2nc(C(C)(C)C)cc2CN)cc1
InChIInChI=1S/C15H21N3O.C14H17ClFN3/c1-15(2,3)14-9-12(10-16)18(17-14)11-5-7-13(19-4)8-6-11;1-14(2,3)13-7-10(8-17)19(18-13)9-4-5-12(16)11(15)6-9/h5-9H,10,16H2,1-4H3;4-7H,8,17H2,1-3H3
InChIKeyGFMIGXLEOQKJPU-UHFFFAOYSA-N
XLogP6.06
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.12
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine
CID 70847705
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide
CID 3585122
3-tert-butyl-1-(4-methoxyphenyl)-5-propan-2-ylpyrazole
CID 59766629
[1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82071935
3-[5-(aminomethyl)-3-tert-butylpyrazol-1-yl]-N,N-dimethylaniline
CID 70816236
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 91871386
2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82482089
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 42727157
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 42734079
[1-(3-chloro-4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]methanamine
CID 82195423
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-methylbenzamide
CID 42733712
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
CID 42734114

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine?
The IUPAC name of [3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine (CID 158240571) is [3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine.
What is the SMILES notation for [3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine?
The canonical SMILES for [3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine is CC(C)(C)c1cc(CN)n(-c2ccc(F)c(Cl)c2)n1.COc1ccc(-n2nc(C(C)(C)C)cc2CN)cc1.
What is the InChIKey of [3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine?
The InChIKey is GFMIGXLEOQKJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O.C14H17ClFN3/c1-15(2,3)14-9-12(10-16)18(17-14)11-5-7-13(19-4)8-6-11;1-14(2,3)13-7-10(8-17)19(18-13)9-4-5-12(16)11(15)6-9/h5-9H,10,16H2,1-4H3;4-7H,8,17H2,1-3H3.
What are the key properties of [3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine?
[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine has a molecular weight of 541.12 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]methanamine;[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methanamine is sourced from PubChem (CID 158240571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).