3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide

C13H16BrN5O2 — CID 154762230

IUPAC3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide
SMILESCn1nc(Br)cc1C(=O)NC[C@H]1CCO[C@@H]1c1cn[nH]c1
InChIInChI=1S/C13H16BrN5O2/c1-19-10(4-11(14)18-19)13(20)15-5-8-2-3-21-12(8)9-6-16-17-7-9/h4,6-8,12H,2-3,5H2,1H3,(H,15,20)(H,16,17)/t8-,12+/m1/s1
InChIKeyHCQLOFKHPWDQGT-PELKAZGASA-N
MW354.21 g/mol
LogP1.41
Rot. Bonds4

About 3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide

3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide (PubChem CID 154762230) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide
PubChem CID154762230
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Name3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide
SMILESCn1nc(Br)cc1C(=O)NC[C@H]1CCO[C@@H]1c1cn[nH]c1
InChIInChI=1S/C13H16BrN5O2/c1-19-10(4-11(14)18-19)13(20)15-5-8-2-3-21-12(8)9-6-16-17-7-9/h4,6-8,12H,2-3,5H2,1H3,(H,15,20)(H,16,17)/t8-,12+/m1/s1
InChIKeyHCQLOFKHPWDQGT-PELKAZGASA-N
XLogP1.41
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide (CID 154762230) is 3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide is Cn1nc(Br)cc1C(=O)NC[C@H]1CCO[C@@H]1c1cn[nH]c1.
What is the InChIKey of 3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is HCQLOFKHPWDQGT-PELKAZGASA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-19-10(4-11(14)18-19)13(20)15-5-8-2-3-21-12(8)9-6-16-17-7-9/h4,6-8,12H,2-3,5H2,1H3,(H,15,20)(H,16,17)/t8-,12+/m1/s1.
What are the key properties of 3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide?
3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 354.21 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 154762230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).