N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide

C26H32N6O2 — CID 150747412

IUPACN-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCC3(CC2)CC3)cc1
InChIInChI=1S/C26H32N6O2/c1-16-22(17(2)31-30-16)18-4-6-20(7-5-18)28-25(34)23(19-8-11-26(12-9-19)13-14-26)29-24(33)21-10-15-27-32(21)3/h4-7,10,15,19,23H,8-9,11-14H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)
InChIKeyJVDIVGGBWJRQAH-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.13
Rot. Bonds6

About N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide

N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 150747412) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide
PubChem CID150747412
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC NameN-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCC3(CC2)CC3)cc1
InChIInChI=1S/C26H32N6O2/c1-16-22(17(2)31-30-16)18-4-6-20(7-5-18)28-25(34)23(19-8-11-26(12-9-19)13-14-26)29-24(33)21-10-15-27-32(21)3/h4-7,10,15,19,23H,8-9,11-14H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)
InChIKeyJVDIVGGBWJRQAH-UHFFFAOYSA-N
XLogP4.13
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide (CID 150747412) is N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCC3(CC2)CC3)cc1.
What is the InChIKey of N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is JVDIVGGBWJRQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-16-22(17(2)31-30-16)18-4-6-20(7-5-18)28-25(34)23(19-8-11-26(12-9-19)13-14-26)29-24(33)21-10-15-27-32(21)3/h4-7,10,15,19,23H,8-9,11-14H2,1-3H3,(H,28,34)(H,29,33)(H,30,31).
What are the key properties of N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide?
N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-spiro[2.5]octan-6-ylethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 150747412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).