cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide

C14H14BrN3O — CID 94814319

IUPACcis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
SMILESCn1ccc(NC(=O)[C@H]2C[C@H]2c2ccc(Br)cc2)n1
InChIInChI=1S/C14H14BrN3O/c1-18-7-6-13(17-18)16-14(19)12-8-11(12)9-2-4-10(15)5-3-9/h2-7,11-12H,8H2,1H3,(H,16,17,19)/t11-,12-/m0/s1
InChIKeyKQLMEPBOAHKRFU-RYUDHWBXSA-N
MW320.19 g/mol
LogP2.92
Rot. Bonds3

About cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide

cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 94814319) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
PubChem CID94814319
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Namecis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
SMILESCn1ccc(NC(=O)[C@H]2C[C@H]2c2ccc(Br)cc2)n1
InChIInChI=1S/C14H14BrN3O/c1-18-7-6-13(17-18)16-14(19)12-8-11(12)9-2-4-10(15)5-3-9/h2-7,11-12H,8H2,1H3,(H,16,17,19)/t11-,12-/m0/s1
InChIKeyKQLMEPBOAHKRFU-RYUDHWBXSA-N
XLogP2.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 19405064
2-(3-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 49158091
trans-(1R,2R)-2-(4-bromophenyl)-N-(2,5-dimethylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 94811638
cis-(1R,2S)-2-(4-bromophenyl)-N-methylcyclopropane-1-carboxamide
CID 129348369
N-(1-methylpyrazol-3-yl)cyclopropanecarboxamide
CID 19405001
trans-(1S,2S)-2-(4-bromophenyl)-N-(1-methyl-6-oxo-3-pyridinyl)cyclopropane-1-carboxamide
CID 94812943
trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 129379175
cis-(1S,2R)-2-(4-bromophenyl)-N-ethoxycyclopropane-1-carboxamide
CID 94811517
trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 95595207
2-(4-bromophenyl)-N-(1-methylsulfanylpropan-2-yl)cyclopropane-1-carboxamide
CID 75512145
2-(4-bromophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)cyclopropane-1-carboxamide
CID 110002073
(1R,5R,6R)-N-(1-methylpyrazol-3-yl)-2-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 165119315

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (CID 94814319) is cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is Cn1ccc(NC(=O)[C@H]2C[C@H]2c2ccc(Br)cc2)n1.
What is the InChIKey of cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
The InChIKey is KQLMEPBOAHKRFU-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-18-7-6-13(17-18)16-14(19)12-8-11(12)9-2-4-10(15)5-3-9/h2-7,11-12H,8H2,1H3,(H,16,17,19)/t11-,12-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 320.19 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 94814319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).