N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine

C14H17BrClN3 — CID 81149762

IUPACN-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(-n2cc(Br)cn2)c(Cl)c1
InChIInChI=1S/C14H17BrClN3/c1-14(2,3)17-7-10-4-5-13(12(16)6-10)19-9-11(15)8-18-19/h4-6,8-9,17H,7H2,1-3H3
InChIKeyVKLDFVHCUKCAQW-UHFFFAOYSA-N
MW342.67 g/mol
LogP4.18
Rot. Bonds3

About N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine

N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine (PubChem CID 81149762) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine
PubChem CID81149762
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC NameN-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(-n2cc(Br)cn2)c(Cl)c1
InChIInChI=1S/C14H17BrClN3/c1-14(2,3)17-7-10-4-5-13(12(16)6-10)19-9-11(15)8-18-19/h4-6,8-9,17H,7H2,1-3H3
InChIKeyVKLDFVHCUKCAQW-UHFFFAOYSA-N
XLogP4.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66206890
N-[[3-chloro-4-(2-propylimidazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 81145297
(1R)-1-[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]ethanol
CID 63372280
[4-(4-bromopyrazol-1-yl)-3-methylphenyl]methanol
CID 62122562
N-[[5-chloro-2-(4-iodopyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114854706
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230
1-[2-chloro-4-(chloromethyl)phenyl]-4-methylpyrazole
CID 81152621
2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168582740
1-(4-bromo-2-chlorophenyl)-4-methylpyrazole
CID 84713061
N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine
CID 81145419
1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol
CID 81148819
N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63071728

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine (CID 81149762) is N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(-n2cc(Br)cn2)c(Cl)c1.
What is the InChIKey of N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is VKLDFVHCUKCAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-14(2,3)17-7-10-4-5-13(12(16)6-10)19-9-11(15)8-18-19/h4-6,8-9,17H,7H2,1-3H3.
What are the key properties of N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine?
N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 342.67 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81149762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).