3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid

C13H18N4O2 — CID 64771130

IUPAC3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccn(C(C)C)n2)c(C)c1C(=O)O
InChIInChI=1S/C13H18N4O2/c1-8(2)16-6-5-11(15-16)7-17-10(4)12(13(18)19)9(3)14-17/h5-6,8H,7H2,1-4H3,(H,18,19)
InChIKeyJCFVYUSIXJXMNK-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.02
Rot. Bonds4

About 3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid

3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid (PubChem CID 64771130) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid
PubChem CID64771130
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccn(C(C)C)n2)c(C)c1C(=O)O
InChIInChI=1S/C13H18N4O2/c1-8(2)16-6-5-11(15-16)7-17-10(4)12(13(18)19)9(3)14-17/h5-6,8H,7H2,1-4H3,(H,18,19)
InChIKeyJCFVYUSIXJXMNK-UHFFFAOYSA-N
XLogP2.02
TPSA72.94 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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid (CID 64771130) is 3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid is Cc1nn(Cc2ccn(C(C)C)n2)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is JCFVYUSIXJXMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8(2)16-6-5-11(15-16)7-17-10(4)12(13(18)19)9(3)14-17/h5-6,8H,7H2,1-4H3,(H,18,19).
What are the key properties of 3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid?
3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 64771130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).