1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate

C16H18N4O2 — CID 86778213

IUPAC1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate
SMILESCC(C)c1cc(C(=O)OCc2cccc3cn[nH]c23)nn1C
InChIInChI=1S/C16H18N4O2/c1-10(2)14-7-13(19-20(14)3)16(21)22-9-12-6-4-5-11-8-17-18-15(11)12/h4-8,10H,9H2,1-3H3,(H,17,18)
InChIKeyDKJBOSRFLFEYAO-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.78
Rot. Bonds4

About 1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate

1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate (PubChem CID 86778213) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Name1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate
PubChem CID86778213
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate
SMILESCC(C)c1cc(C(=O)OCc2cccc3cn[nH]c23)nn1C
InChIInChI=1S/C16H18N4O2/c1-10(2)14-7-13(19-20(14)3)16(21)22-9-12-6-4-5-11-8-17-18-15(11)12/h4-8,10H,9H2,1-3H3,(H,17,18)
InChIKeyDKJBOSRFLFEYAO-UHFFFAOYSA-N
XLogP2.78
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of 1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate (CID 86778213) is 1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for 1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for 1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate is CC(C)c1cc(C(=O)OCc2cccc3cn[nH]c23)nn1C.
What is the InChIKey of 1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is DKJBOSRFLFEYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10(2)14-7-13(19-20(14)3)16(21)22-9-12-6-4-5-11-8-17-18-15(11)12/h4-8,10H,9H2,1-3H3,(H,17,18).
What are the key properties of 1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate?
1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 298.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-7-ylmethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 86778213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).