ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate

C17H23ClN2O2 — CID 145301693

IUPACethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
SMILESCC.CCOC(=O)c1cn(Cc2ccc(CCl)cc2)nc1C
InChIInChI=1S/C15H17ClN2O2.C2H6/c1-3-20-15(19)14-10-18(17-11(14)2)9-13-6-4-12(8-16)5-7-13;1-2/h4-7,10H,3,8-9H2,1-2H3;1-2H3
InChIKeyMOSCPKVSZOMSJZ-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.18
Rot. Bonds5

About ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate

ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 145301693) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
PubChem CID145301693
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Nameethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
SMILESCC.CCOC(=O)c1cn(Cc2ccc(CCl)cc2)nc1C
InChIInChI=1S/C15H17ClN2O2.C2H6/c1-3-20-15(19)14-10-18(17-11(14)2)9-13-6-4-12(8-16)5-7-13;1-2/h4-7,10H,3,8-9H2,1-2H3;1-2H3
InChIKeyMOSCPKVSZOMSJZ-UHFFFAOYSA-N
XLogP4.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 155754646
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate
CID 164523037
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
CID 22101122
ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 170459276

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate (CID 145301693) is ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate is CC.CCOC(=O)c1cn(Cc2ccc(CCl)cc2)nc1C.
What is the InChIKey of ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is MOSCPKVSZOMSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2.C2H6/c1-3-20-15(19)14-10-18(17-11(14)2)9-13-6-4-12(8-16)5-7-13;1-2/h4-7,10H,3,8-9H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate?
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 322.84 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 145301693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).