N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine

C22H26BrN3 — CID 166383116

IUPACN-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)cc1NC(CCCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C22H26BrN3/c1-3-20-22(16-26(2)25-20)24-21(18-9-5-4-6-10-18)11-7-8-17-12-14-19(23)15-13-17/h4-6,9-10,12-16,21,24H,3,7-8,11H2,1-2H3
InChIKeyLJOGECCMSSPKPA-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.92
Rot. Bonds8

About N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine

N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine (PubChem CID 166383116) has the molecular formula C22H26BrN3 and a molecular weight of 412.38 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine
PubChem CID166383116
Molecular FormulaC22H26BrN3
Molecular Weight412.38 g/mol
Exact Mass411.13
IUPAC NameN-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)cc1NC(CCCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C22H26BrN3/c1-3-20-22(16-26(2)25-20)24-21(18-9-5-4-6-10-18)11-7-8-17-12-14-19(23)15-13-17/h4-6,9-10,12-16,21,24H,3,7-8,11H2,1-2H3
InChIKeyLJOGECCMSSPKPA-UHFFFAOYSA-N
XLogP5.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-methyl-N-(1-phenylbutyl)pyrazol-4-amine
CID 103932600
3-ethyl-1-methyl-N-(1-phenyl-3-pyridin-3-ylpropyl)pyrazol-4-amine
CID 166253681
3-ethyl-1-methyl-N-(3-phenylpropyl)pyrazol-4-amine
CID 107462469
3-ethyl-N-[1-(3-fluorophenyl)propyl]-1-methylpyrazol-4-amine
CID 102613275
3-ethyl-N-[1-(4-methoxyphenyl)propyl]-1-methylpyrazol-4-amine
CID 103932474
3-ethyl-1-methyl-N-(1-thiophen-3-ylbutyl)pyrazol-4-amine
CID 167861816
4-bromo-N-(1-phenylpentyl)aniline
CID 43762744
3-ethyl-1-methyl-N-(1-phenylbutyl)pyrazole-4-carboxamide
CID 166195891
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103932643
3-ethyl-1-methyl-N-pentan-2-ylpyrazol-4-amine
CID 115923160
N-[[4-(difluoromethyl)phenyl]methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 107462384
4-(4-chlorophenyl)-1-phenyl-N-propylbutan-1-amine
CID 64502036

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine?
The IUPAC name of N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine (CID 166383116) is N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine?
The canonical SMILES for N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine is CCc1nn(C)cc1NC(CCCc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine?
The InChIKey is LJOGECCMSSPKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3/c1-3-20-22(16-26(2)25-20)24-21(18-9-5-4-6-10-18)11-7-8-17-12-14-19(23)15-13-17/h4-6,9-10,12-16,21,24H,3,7-8,11H2,1-2H3.
What are the key properties of N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine?
N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine has a molecular weight of 412.38 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1-phenylbutyl]-3-ethyl-1-methylpyrazol-4-amine is sourced from PubChem (CID 166383116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).