methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate

C19H25N3O3 — CID 170745901

IUPACmethyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)cnn1Cc1ccc(C(C)(C)/C=C/N)cc1
InChIInChI=1S/C19H25N3O3/c1-19(2,9-10-20)15-7-5-14(6-8-15)12-22-17(13-24-3)16(11-21-22)18(23)25-4/h5-11H,12-13,20H2,1-4H3/b10-9+
InChIKeyLLJKSTGHHLAHAI-MDZDMXLPSA-N
MW343.43 g/mol
LogP2.61
Rot. Bonds7

About methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate

methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate (PubChem CID 170745901) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate
PubChem CID170745901
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namemethyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)cnn1Cc1ccc(C(C)(C)/C=C/N)cc1
InChIInChI=1S/C19H25N3O3/c1-19(2,9-10-20)15-7-5-14(6-8-15)12-22-17(13-24-3)16(11-21-22)18(23)25-4/h5-11H,12-13,20H2,1-4H3/b10-9+
InChIKeyLLJKSTGHHLAHAI-MDZDMXLPSA-N
XLogP2.61
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate (CID 170745901) is methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate is COCc1c(C(=O)OC)cnn1Cc1ccc(C(C)(C)/C=C/N)cc1.
What is the InChIKey of methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
The InChIKey is LLJKSTGHHLAHAI-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,9-10-20)15-7-5-14(6-8-15)12-22-17(13-24-3)16(11-21-22)18(23)25-4/h5-11H,12-13,20H2,1-4H3/b10-9+.
What are the key properties of methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate?
methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[(E)-4-amino-2-methylbut-3-en-2-yl]phenyl]methyl]-5-(methoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 170745901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).