[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C27H31N3O3 — CID 163763263

IUPAC[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1CCC(C)O
InChIInChI=1S/C27H31N3O3/c1-18-16-21(11-10-20(18)9-8-19(2)31)26(32)30-14-12-27(13-15-30)23-17-28-29(3)25(23)22-6-4-5-7-24(22)33-27/h4-7,10-11,16-17,19,31H,8-9,12-15H2,1-3H3
InChIKeyMABBBKJYNKWHQP-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.23
Rot. Bonds4

About [4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 163763263) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is [4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID163763263
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1CCC(C)O
InChIInChI=1S/C27H31N3O3/c1-18-16-21(11-10-20(18)9-8-19(2)31)26(32)30-14-12-27(13-15-30)23-17-28-29(3)25(23)22-6-4-5-7-24(22)33-27/h4-7,10-11,16-17,19,31H,8-9,12-15H2,1-3H3
InChIKeyMABBBKJYNKWHQP-UHFFFAOYSA-N
XLogP4.23
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 163763263) is [4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1CCC(C)O.
What is the InChIKey of [4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is MABBBKJYNKWHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18-16-21(11-10-20(18)9-8-19(2)31)26(32)30-14-12-27(13-15-30)23-17-28-29(3)25(23)22-6-4-5-7-24(22)33-27/h4-7,10-11,16-17,19,31H,8-9,12-15H2,1-3H3.
What are the key properties of [4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 445.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 163763263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).