cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C16H17Cl2N3O — CID 95629666

IUPACcis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H]1c1cnn(C)c1)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2N3O/c1-9(11-4-3-5-14(17)15(11)18)20-16(22)13-6-12(13)10-7-19-21(2)8-10/h3-5,7-9,12-13H,6H2,1-2H3,(H,20,22)/t9-,12+,13+/m0/s1
InChIKeyNROMKXOZQFKWLW-ZWKOPEQDSA-N
MW338.24 g/mol
LogP3.71
Rot. Bonds4

About cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 95629666) has the molecular formula C16H17Cl2N3O and a molecular weight of 338.24 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID95629666
Molecular FormulaC16H17Cl2N3O
Molecular Weight338.24 g/mol
Exact Mass337.07
IUPAC Namecis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H]1c1cnn(C)c1)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2N3O/c1-9(11-4-3-5-14(17)15(11)18)20-16(22)13-6-12(13)10-7-19-21(2)8-10/h3-5,7-9,12-13H,6H2,1-2H3,(H,20,22)/t9-,12+,13+/m0/s1
InChIKeyNROMKXOZQFKWLW-ZWKOPEQDSA-N
XLogP3.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
2-(4-chlorophenyl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
CID 19468969
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
2-methyl-1-[2-(1-methylpyrazol-4-yl)cyclopropyl]propan-1-one
CID 139468604
(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922462
N-[1-(2,3-dichlorophenyl)ethyl]triazolidine-4-carboxamide
CID 134068685
cis-(1R,2S)-N-(1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95049896
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
(2R,3S)-N-[1-(2,3-dichlorophenyl)ethyl]-2-methylmorpholine-3-carboxamide
CID 120933721
trans-(1R,2R)-N-(2-acetylphenyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95049899
(3R,4S)-N-[(4-chlorophenyl)-phenylmethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919329
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 120918995

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 95629666) is cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H]1c1cnn(C)c1)c1cccc(Cl)c1Cl.
What is the InChIKey of cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is NROMKXOZQFKWLW-ZWKOPEQDSA-N. The full InChI is InChI=1S/C16H17Cl2N3O/c1-9(11-4-3-5-14(17)15(11)18)20-16(22)13-6-12(13)10-7-19-21(2)8-10/h3-5,7-9,12-13H,6H2,1-2H3,(H,20,22)/t9-,12+,13+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 338.24 g/mol, XLogP of 3.71, 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-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95629666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).