cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide

C15H16BrN3O — CID 40972650

IUPACcis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@H]1C(=O)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3O/c1-10-8-13(10)15(20)18-14-6-7-17-19(14)9-11-2-4-12(16)5-3-11/h2-7,10,13H,8-9H2,1H3,(H,18,20)/t10-,13+/m0/s1
InChIKeyXOYWUTHVKBYCGB-GXFFZTMASA-N
MW334.22 g/mol
LogP3.29
Rot. Bonds4

About cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 40972650) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID40972650
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Namecis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@H]1C(=O)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3O/c1-10-8-13(10)15(20)18-14-6-7-17-19(14)9-11-2-4-12(16)5-3-11/h2-7,10,13H,8-9H2,1H3,(H,18,20)/t10-,13+/m0/s1
InChIKeyXOYWUTHVKBYCGB-GXFFZTMASA-N
XLogP3.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
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4-amino-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]pentanamide
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trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
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N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide
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4-benzamido-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]benzamide
CID 43048740
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-chlorobenzamide
CID 7504732
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide (CID 40972650) is cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide is C[C@H]1C[C@H]1C(=O)Nc1ccnn1Cc1ccc(Br)cc1.
What is the InChIKey of cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is XOYWUTHVKBYCGB-GXFFZTMASA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-10-8-13(10)15(20)18-14-6-7-17-19(14)9-11-2-4-12(16)5-3-11/h2-7,10,13H,8-9H2,1H3,(H,18,20)/t10-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 334.22 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 40972650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).