trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide

C14H19Cl2N3O — CID 777912

IUPACtrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1c(CNC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cnn1C
InChIInChI=1S/C14H19Cl2N3O/c1-8-9(7-18-19(8)4)6-17-13(20)12-10(5-11(15)16)14(12,2)3/h5,7,10,12H,6H2,1-4H3,(H,17,20)/t10-,12-/m1/s1
InChIKeySOYWALLSLUHSIQ-ZYHUDNBSSA-N
MW316.23 g/mol
LogP2.94
Rot. Bonds4

About trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide

trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 777912) has the molecular formula C14H19Cl2N3O and a molecular weight of 316.23 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID777912
Molecular FormulaC14H19Cl2N3O
Molecular Weight316.23 g/mol
Exact Mass315.09
IUPAC Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1c(CNC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cnn1C
InChIInChI=1S/C14H19Cl2N3O/c1-8-9(7-18-19(8)4)6-17-13(20)12-10(5-11(15)16)14(12,2)3/h5,7,10,12H,6H2,1-4H3,(H,17,20)/t10-,12-/m1/s1
InChIKeySOYWALLSLUHSIQ-ZYHUDNBSSA-N
XLogP2.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dichloro-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-methylcyclopropanecarboxamide
CID 4550191
2,2-dichloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methylcyclopropanecarboxamide
CID 4433988
3-(2,2-dichlorovinyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,2-dimethylcyclopropanecarboxamide
CID 2900232
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]cyclopentanecarboxamide
CID 1758538
(1S)-2,2-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 164639973
N-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)cyclopropanecarboxamide
CID 4402818
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]cyclohexanecarboxamide
CID 3598089
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]cyclopentanecarboxamide
CID 5096562
N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide
CID 19282106
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide
CID 90360903
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylpropanamide
CID 103860973
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylbutanamide
CID 164150937

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 777912) is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide is Cc1c(CNC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cnn1C.
What is the InChIKey of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is SOYWALLSLUHSIQ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H19Cl2N3O/c1-8-9(7-18-19(8)4)6-17-13(20)12-10(5-11(15)16)14(12,2)3/h5,7,10,12H,6H2,1-4H3,(H,17,20)/t10-,12-/m1/s1.
What are the key properties of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 316.23 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 777912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).