3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

C15H16BrN3O2 — CID 20918075

IUPAC3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C15H16BrN3O2/c16-11-5-3-10(4-6-11)13-8-14(19-18-13)15(20)17-9-12-2-1-7-21-12/h3-6,8,12H,1-2,7,9H2,(H,17,20)(H,18,19)
InChIKeyTUMIQMWPZNCDFG-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.75
Rot. Bonds4

About 3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide (PubChem CID 20918075) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
PubChem CID20918075
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C15H16BrN3O2/c16-11-5-3-10(4-6-11)13-8-14(19-18-13)15(20)17-9-12-2-1-7-21-12/h3-6,8,12H,1-2,7,9H2,(H,17,20)(H,18,19)
InChIKeyTUMIQMWPZNCDFG-UHFFFAOYSA-N
XLogP2.75
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 19510216
N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 50985207
3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
CID 86953679
3-amino-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 95369014
3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 40649827
6-bromo-N-[[(2S)-oxolan-2-yl]methyl]-1H-indole-2-carboxamide
CID 39977668
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7663555
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7663548
4-[5-(4-bromophenyl)-7-methyl-2,3-dihydrooxepine-6-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrole-2-carboxamide
CID 143434160
3-(4-bromophenyl)-N-cyclopropyl-1H-pyrazole-5-carboxamide
CID 9247830
2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 82124945
3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
CID 141406980

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide (CID 20918075) is 3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide is O=C(NCC1CCCO1)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is TUMIQMWPZNCDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c16-11-5-3-10(4-6-11)13-8-14(19-18-13)15(20)17-9-12-2-1-7-21-12/h3-6,8,12H,1-2,7,9H2,(H,17,20)(H,18,19).
What are the key properties of 3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 350.22 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 20918075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).