(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide

C13H19Cl2N3O — CID 95623237

IUPAC(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
SMILESCc1nn(C)c(C)c1[C@H](C)NC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C13H19Cl2N3O/c1-7(10-8(2)17-18(5)9(10)3)16-11(19)12(4)6-13(12,14)15/h7H,6H2,1-5H3,(H,16,19)/t7-,12-/m0/s1
InChIKeyOQXXCXGDYUNDDQ-MADCSZMMSA-N
MW304.22 g/mol
LogP2.80
Rot. Bonds3

About (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide

(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 95623237) has the molecular formula C13H19Cl2N3O and a molecular weight of 304.22 g/mol. Its IUPAC name is (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID95623237
Molecular FormulaC13H19Cl2N3O
Molecular Weight304.22 g/mol
Exact Mass303.09
IUPAC Name(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
SMILESCc1nn(C)c(C)c1[C@H](C)NC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C13H19Cl2N3O/c1-7(10-8(2)17-18(5)9(10)3)16-11(19)12(4)6-13(12,14)15/h7H,6H2,1-5H3,(H,16,19)/t7-,12-/m0/s1
InChIKeyOQXXCXGDYUNDDQ-MADCSZMMSA-N
XLogP2.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide (CID 95623237) is (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide is Cc1nn(C)c(C)c1[C@H](C)NC(=O)[C@]1(C)CC1(Cl)Cl.
What is the InChIKey of (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is OQXXCXGDYUNDDQ-MADCSZMMSA-N. The full InChI is InChI=1S/C13H19Cl2N3O/c1-7(10-8(2)17-18(5)9(10)3)16-11(19)12(4)6-13(12,14)15/h7H,6H2,1-5H3,(H,16,19)/t7-,12-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide?
(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 304.22 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95623237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).