1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine

C14H17Cl2N3 — CID 89036752

IUPAC1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine
SMILESCC(C)(C)c1cc(CNCl)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H17Cl2N3/c1-14(2,3)13-8-12(9-17-16)19(18-13)11-6-4-5-10(15)7-11/h4-8,17H,9H2,1-3H3
InChIKeyXWBGCAUVQZORCW-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.07
Rot. Bonds3

About 1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine

1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine (PubChem CID 89036752) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine
PubChem CID89036752
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC Name1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine
SMILESCC(C)(C)c1cc(CNCl)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C14H17Cl2N3/c1-14(2,3)13-8-12(9-17-16)19(18-13)11-6-4-5-10(15)7-11/h4-8,17H,9H2,1-3H3
InChIKeyXWBGCAUVQZORCW-UHFFFAOYSA-N
XLogP4.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methylcarbamic acid
CID 67498571
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
CID 164622697
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 164621110
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 70816892
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 164613178
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[3-chloro-4-(hydroxymethyl)phenyl]urea
CID 70816584
N-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-2-(methylamino)acetamide
CID 119733627
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea
CID 57334881
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
4-amino-N-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]butanamide;hydrochloride
CID 119294975
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]urea
CID 70816346

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine?
The IUPAC name of 1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine (CID 89036752) is 1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine.
What is the SMILES notation for 1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine?
The canonical SMILES for 1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine is CC(C)(C)c1cc(CNCl)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine?
The InChIKey is XWBGCAUVQZORCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c1-14(2,3)13-8-12(9-17-16)19(18-13)11-6-4-5-10(15)7-11/h4-8,17H,9H2,1-3H3.
What are the key properties of 1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine?
1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine has a molecular weight of 298.22 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-N-chloromethanamine is sourced from PubChem (CID 89036752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).