N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline

C14H18ClN3 — CID 43762334

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline
SMILESCC(C)(C)n1cc(CNc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H18ClN3/c1-14(2,3)18-10-11(9-17-18)8-16-13-6-4-12(15)5-7-13/h4-7,9-10,16H,8H2,1-3H3
InChIKeyUXWTWCDBZUIOEX-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.90
Rot. Bonds3

About N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline

N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline (PubChem CID 43762334) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline
PubChem CID43762334
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline
SMILESCC(C)(C)n1cc(CNc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H18ClN3/c1-14(2,3)18-10-11(9-17-18)8-16-13-6-4-12(15)5-7-13/h4-7,9-10,16H,8H2,1-3H3
InChIKeyUXWTWCDBZUIOEX-UHFFFAOYSA-N
XLogP3.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid
CID 43774375
4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol
CID 107679293
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)propan-2-amine
CID 43779764
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82815618
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline
CID 43759683
N-[(1-tert-butylpyrazol-4-yl)methyl]-2-chloro-6-methylaniline
CID 66252439
2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol
CID 111114869
methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate
CID 43774429
2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline
CID 104722746
N-[(1-tert-butylpyrazol-4-yl)methyl]pyrrol-1-amine
CID 79090306
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
CID 62809630
(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 93291145

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline (CID 43762334) is N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline is CC(C)(C)n1cc(CNc2ccc(Cl)cc2)cn1.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline?
The InChIKey is UXWTWCDBZUIOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-14(2,3)18-10-11(9-17-18)8-16-13-6-4-12(15)5-7-13/h4-7,9-10,16H,8H2,1-3H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline?
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline has a molecular weight of 263.77 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline is sourced from PubChem (CID 43762334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).