3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide

C25H32N4O3 — CID 168846675

IUPAC3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide
SMILESCC1CCC(C(C(=O)Nc2ccc(C3=CCOCC3)cc2)c2cc(C(N)=O)n(C)n2)CC1
InChIInChI=1S/C25H32N4O3/c1-16-3-5-19(6-4-16)23(21-15-22(24(26)30)29(2)28-21)25(31)27-20-9-7-17(8-10-20)18-11-13-32-14-12-18/h7-11,15-16,19,23H,3-6,12-14H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyAIJXZLQSAZNALB-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.87
Rot. Bonds6

About 3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide

3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 168846675) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide
PubChem CID168846675
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide
SMILESCC1CCC(C(C(=O)Nc2ccc(C3=CCOCC3)cc2)c2cc(C(N)=O)n(C)n2)CC1
InChIInChI=1S/C25H32N4O3/c1-16-3-5-19(6-4-16)23(21-15-22(24(26)30)29(2)28-21)25(31)27-20-9-7-17(8-10-20)18-11-13-32-14-12-18/h7-11,15-16,19,23H,3-6,12-14H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyAIJXZLQSAZNALB-UHFFFAOYSA-N
XLogP3.87
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide (CID 168846675) is 3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide is CC1CCC(C(C(=O)Nc2ccc(C3=CCOCC3)cc2)c2cc(C(N)=O)n(C)n2)CC1.
What is the InChIKey of 3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is AIJXZLQSAZNALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-16-3-5-19(6-4-16)23(21-15-22(24(26)30)29(2)28-21)25(31)27-20-9-7-17(8-10-20)18-11-13-32-14-12-18/h7-11,15-16,19,23H,3-6,12-14H2,1-2H3,(H2,26,30)(H,27,31).
What are the key properties of 3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 168846675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).