(3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate

C13H18N4O2 — CID 167939939

IUPAC(3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)cc1C(=O)OCc1cc(C(C)C)n[nH]1
InChIInChI=1S/C13H18N4O2/c1-8(2)12-5-10(14-15-12)7-19-13(18)11-6-17(4)16-9(11)3/h5-6,8H,7H2,1-4H3,(H,14,15)
InChIKeyHXWCXQYNZLIGQX-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.93
Rot. Bonds4

About (3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate

(3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate (PubChem CID 167939939) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate
PubChem CID167939939
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)cc1C(=O)OCc1cc(C(C)C)n[nH]1
InChIInChI=1S/C13H18N4O2/c1-8(2)12-5-10(14-15-12)7-19-13(18)11-6-17(4)16-9(11)3/h5-6,8H,7H2,1-4H3,(H,14,15)
InChIKeyHXWCXQYNZLIGQX-UHFFFAOYSA-N
XLogP1.93
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
methyl (2S)-2-amino-3-(3-propan-2-yl-1H-pyrazol-5-yl)propanoate
CID 59640765
1,1,1-trifluoropropan-2-yl 1,3-dimethylpyrazole-4-carboxylate
CID 71987383
2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 19588271
1H-pyrazol-5-yl 1,3-dimethylpyrazole-4-carboxylate
CID 164529326
1,3-dimethyl-N-(5-propyl-1H-pyrazol-3-yl)pyrazole-4-carboxamide
CID 113235417
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
N-(2-amino-3-methoxypropyl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 102802456
N-(2-amino-2-oxoethoxy)-1,3-dimethylpyrazole-4-carboxamide
CID 103901265
ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
3-propan-2-yl-5-propyl-1H-pyrazole
CID 45095856
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474826

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of (3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate (CID 167939939) is (3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for (3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for (3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)cc1C(=O)OCc1cc(C(C)C)n[nH]1.
What is the InChIKey of (3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is HXWCXQYNZLIGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8(2)12-5-10(14-15-12)7-19-13(18)11-6-17(4)16-9(11)3/h5-6,8H,7H2,1-4H3,(H,14,15).
What are the key properties of (3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate?
(3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1H-pyrazol-5-yl)methyl 1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 167939939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).