N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline

C16H14BrN3 — CID 43733262

IUPACN-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
SMILESBrc1cccc(CNc2ccc(-c3ccn[nH]3)cc2)c1
InChIInChI=1S/C16H14BrN3/c17-14-3-1-2-12(10-14)11-18-15-6-4-13(5-7-15)16-8-9-19-20-16/h1-10,18H,11H2,(H,19,20)
InChIKeyNXMBNHYYEQDQDR-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.45
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline

N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline (PubChem CID 43733262) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
PubChem CID43733262
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC NameN-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
SMILESBrc1cccc(CNc2ccc(-c3ccn[nH]3)cc2)c1
InChIInChI=1S/C16H14BrN3/c17-14-3-1-2-12(10-14)11-18-15-6-4-13(5-7-15)16-8-9-19-20-16/h1-10,18H,11H2,(H,19,20)
InChIKeyNXMBNHYYEQDQDR-UHFFFAOYSA-N
XLogP4.45
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 43708855
4-[[4-(1H-pyrazol-5-yl)anilino]methyl]phenol
CID 43733257
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
4-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]benzonitrile
CID 60965226
N-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
CID 114452531
4-[(3-bromophenyl)methylamino]benzenecarbothioamide
CID 61410606
4-(1H-pyrazol-5-yl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62329569
N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
CID 29276780
N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745387
5-(4-bromophenyl)-1H-pyrazole
CID 2735614
N-(2,2-dimethylpropyl)-4-(1H-pyrazol-5-yl)aniline
CID 61324337
N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935760

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline (CID 43733262) is N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline is Brc1cccc(CNc2ccc(-c3ccn[nH]3)cc2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline?
The InChIKey is NXMBNHYYEQDQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-14-3-1-2-12(10-14)11-18-15-6-4-13(5-7-15)16-8-9-19-20-16/h1-10,18H,11H2,(H,19,20).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline?
N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline has a molecular weight of 328.21 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 43733262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).