4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide

C14H16BrN3O — CID 96516992

IUPAC4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide
SMILESC[C@H](CN(C)C(=O)c1[nH]ncc1Br)c1ccccc1
InChIInChI=1S/C14H16BrN3O/c1-10(11-6-4-3-5-7-11)9-18(2)14(19)13-12(15)8-16-17-13/h3-8,10H,9H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyDLIGPPMXXDQZIZ-SNVBAGLBSA-N
MW322.21 g/mol
LogP3.05
Rot. Bonds4

About 4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide

4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide (PubChem CID 96516992) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide
PubChem CID96516992
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide
SMILESC[C@H](CN(C)C(=O)c1[nH]ncc1Br)c1ccccc1
InChIInChI=1S/C14H16BrN3O/c1-10(11-6-4-3-5-7-11)9-18(2)14(19)13-12(15)8-16-17-13/h3-8,10H,9H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyDLIGPPMXXDQZIZ-SNVBAGLBSA-N
XLogP3.05
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide (CID 96516992) is 4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide is C[C@H](CN(C)C(=O)c1[nH]ncc1Br)c1ccccc1.
What is the InChIKey of 4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide?
The InChIKey is DLIGPPMXXDQZIZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10(11-6-4-3-5-7-11)9-18(2)14(19)13-12(15)8-16-17-13/h3-8,10H,9H2,1-2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of 4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide?
4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[(2S)-2-phenylpropyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 96516992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).