cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C14H16BrN3OS — CID 95235294

IUPACcis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCN(Cc1cc(Br)cs1)C(=O)[C@@H]1C[C@@H]1c1cnn(C)c1
InChIInChI=1S/C14H16BrN3OS/c1-17(7-11-3-10(15)8-20-11)14(19)13-4-12(13)9-5-16-18(2)6-9/h3,5-6,8,12-13H,4,7H2,1-2H3/t12-,13-/m1/s1
InChIKeyPTNPHAWXWFKUHU-CHWSQXEVSA-N
MW354.27 g/mol
LogP3.01
Rot. Bonds4

About cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 95235294) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID95235294
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Namecis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCN(Cc1cc(Br)cs1)C(=O)[C@@H]1C[C@@H]1c1cnn(C)c1
InChIInChI=1S/C14H16BrN3OS/c1-17(7-11-3-10(15)8-20-11)14(19)13-4-12(13)9-5-16-18(2)6-9/h3,5-6,8,12-13H,4,7H2,1-2H3/t12-,13-/m1/s1
InChIKeyPTNPHAWXWFKUHU-CHWSQXEVSA-N
XLogP3.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-N-methylcyclopentane-1-carboxamide
CID 110015284
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115290169
N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide
CID 79760249
4-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyloxolane-3-carboxamide
CID 66239265
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
CID 120942184
trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 98967129
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(methylamino)oxolane-3-carboxamide
CID 66267002
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 120919350
trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide
CID 166263231
N-[(4-bromothiophen-2-yl)methyl]-2,2-dichloro-N-methylcyclopropane-1-carboxamide
CID 78879991
2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165452
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120919349

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 95235294) is cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CN(Cc1cc(Br)cs1)C(=O)[C@@H]1C[C@@H]1c1cnn(C)c1.
What is the InChIKey of cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is PTNPHAWXWFKUHU-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-17(7-11-3-10(15)8-20-11)14(19)13-4-12(13)9-5-16-18(2)6-9/h3,5-6,8,12-13H,4,7H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 354.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95235294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).