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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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).