methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

C12H15N5O2 — CID 103115242

IUPACmethyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC2CC2)c1-c1cnn(C)c1
InChIInChI=1S/C12H15N5O2/c1-16-7-9(5-13-16)11-10(12(18)19-2)14-15-17(11)6-8-3-4-8/h5,7-8H,3-4,6H2,1-2H3
InChIKeyMJQCMRALWOOWCJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.88
Rot. Bonds4

About methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate (PubChem CID 103115242) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
PubChem CID103115242
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Namemethyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC2CC2)c1-c1cnn(C)c1
InChIInChI=1S/C12H15N5O2/c1-16-7-9(5-13-16)11-10(12(18)19-2)14-15-17(11)6-8-3-4-8/h5,7-8H,3-4,6H2,1-2H3
InChIKeyMJQCMRALWOOWCJ-UHFFFAOYSA-N
XLogP0.88
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate
CID 103115286
methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115280
methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate
CID 103115309
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115318
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 103115225

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate (CID 103115242) is methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate is COC(=O)c1nnn(CC2CC2)c1-c1cnn(C)c1.
What is the InChIKey of methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The InChIKey is MJQCMRALWOOWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-16-7-9(5-13-16)11-10(12(18)19-2)14-15-17(11)6-8-3-4-8/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 103115242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).