1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol

C13H16BrN3O — CID 111421808

IUPAC1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol
SMILESCC(NCc1ccn[nH]1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-9(15-8-12-6-7-16-17-12)13(18)10-2-4-11(14)5-3-10/h2-7,9,13,15,18H,8H2,1H3,(H,16,17)
InChIKeyUTBZSMUNWGZWGC-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.38
Rot. Bonds5

About 1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol

1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol (PubChem CID 111421808) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol
PubChem CID111421808
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol
SMILESCC(NCc1ccn[nH]1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-9(15-8-12-6-7-16-17-12)13(18)10-2-4-11(14)5-3-10/h2-7,9,13,15,18H,8H2,1H3,(H,16,17)
InChIKeyUTBZSMUNWGZWGC-UHFFFAOYSA-N
XLogP2.38
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-2-(pyridin-2-ylmethylamino)propan-1-ol
CID 111421815
1-(4-bromophenyl)-2-(thiophen-3-ylmethylamino)propan-1-ol
CID 111421817
1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82312926
3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine
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2-methoxy-4-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol
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4-[2-(1H-pyrazol-5-ylmethylamino)propyl]phenol
CID 78943353
1-(2-methoxyethoxy)-N-(1H-pyrazol-5-ylmethyl)propan-2-amine
CID 115655367
(1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 99820499
1-(3,4-dichlorophenyl)-N-(1H-pyrazol-5-ylmethyl)propan-1-amine
CID 61284688
4-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662270
2-bromo-3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 61285500
(1R)-1-(4-bromophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81355261

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol?
The IUPAC name of 1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol (CID 111421808) is 1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol?
The canonical SMILES for 1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol is CC(NCc1ccn[nH]1)C(O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol?
The InChIKey is UTBZSMUNWGZWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(15-8-12-6-7-16-17-12)13(18)10-2-4-11(14)5-3-10/h2-7,9,13,15,18H,8H2,1H3,(H,16,17).
What are the key properties of 1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol?
1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol has a molecular weight of 310.19 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(1H-pyrazol-5-ylmethylamino)propan-1-ol is sourced from PubChem (CID 111421808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).