methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate

C14H12ClN3O3 — CID 170886336

IUPACmethyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(COc2ccc(CC#N)cc2Cl)n1
InChIInChI=1S/C14H12ClN3O3/c1-20-14(19)12-5-7-18(17-12)9-21-13-3-2-10(4-6-16)8-11(13)15/h2-3,5,7-8H,4,9H2,1H3
InChIKeyDQEUTJGJUJKITO-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.43
Rot. Bonds5

About methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate

methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate (PubChem CID 170886336) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate
PubChem CID170886336
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Namemethyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(COc2ccc(CC#N)cc2Cl)n1
InChIInChI=1S/C14H12ClN3O3/c1-20-14(19)12-5-7-18(17-12)9-21-13-3-2-10(4-6-16)8-11(13)15/h2-3,5,7-8H,4,9H2,1H3
InChIKeyDQEUTJGJUJKITO-UHFFFAOYSA-N
XLogP2.43
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513
1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19270375
methyl 3-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]benzoate
CID 170886339
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
1-[(4-bromo-2-chlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274760
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
N-(5-chloro-2-methylphenyl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270117
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393571

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate (CID 170886336) is methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate is COC(=O)c1ccn(COc2ccc(CC#N)cc2Cl)n1.
What is the InChIKey of methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate?
The InChIKey is DQEUTJGJUJKITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-20-14(19)12-5-7-18(17-12)9-21-13-3-2-10(4-6-16)8-11(13)15/h2-3,5,7-8H,4,9H2,1H3.
What are the key properties of methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate?
methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate has a molecular weight of 305.72 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 170886336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).