methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate

C18H21N3O3 — CID 175986042

IUPACmethyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)cnn1Cc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C18H21N3O3/c1-18(2,12-19)14-7-5-13(6-8-14)10-21-16(11-23-3)15(9-20-21)17(22)24-4/h5-9H,10-11H2,1-4H3
InChIKeyWBXCCCXAQVTJPX-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.67
Rot. Bonds6

About methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate

methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate (PubChem CID 175986042) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate
PubChem CID175986042
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)cnn1Cc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C18H21N3O3/c1-18(2,12-19)14-7-5-13(6-8-14)10-21-16(11-23-3)15(9-20-21)17(22)24-4/h5-9H,10-11H2,1-4H3
InChIKeyWBXCCCXAQVTJPX-UHFFFAOYSA-N
XLogP2.67
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate
CID 170745901
N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide
CID 170745863
methyl 7-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-4-carboxylate
CID 162609625
N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide
CID 170745894
methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate
CID 82204349
ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate
CID 63278765
carbon dioxide;methyl 1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-5-carboxylate
CID 159506500
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167681959
dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 91103764
methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate
CID 170886303

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate (CID 175986042) is methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate is COCc1c(C(=O)OC)cnn1Cc1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
The InChIKey is WBXCCCXAQVTJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(2,12-19)14-7-5-13(6-8-14)10-21-16(11-23-3)15(9-20-21)17(22)24-4/h5-9H,10-11H2,1-4H3.
What are the key properties of methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 175986042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).