(3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C26H29N3O5S — CID 58551201

IUPAC(3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1S(=O)(=O)C(C)C
InChIInChI=1S/C26H29N3O5S/c1-17(2)35(31,32)23-10-9-18(15-22(23)33-4)25(30)29-13-11-26(12-14-29)20-16-27-28(3)24(20)19-7-5-6-8-21(19)34-26/h5-10,15-17H,11-14H2,1-4H3
InChIKeyLSWHISXNVOUOPG-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.80
Rot. Bonds4

About (3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

(3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58551201) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is (3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58551201
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name(3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1S(=O)(=O)C(C)C
InChIInChI=1S/C26H29N3O5S/c1-17(2)35(31,32)23-10-9-18(15-22(23)33-4)25(30)29-13-11-26(12-14-29)20-16-27-28(3)24(20)19-7-5-6-8-21(19)34-26/h5-10,15-17H,11-14H2,1-4H3
InChIKeyLSWHISXNVOUOPG-UHFFFAOYSA-N
XLogP3.80
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methoxy-4-propan-2-yloxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670653
[3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551009
(3,4-diethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551279
(3-fluoro-4-propan-2-yloxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550915
(3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550848
5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-propan-2-yloxybenzonitrile
CID 58551266
(2,4-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551037
(4-fluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551550
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 58551678
[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 163763263
(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551530
(2-ethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551700

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58551201) is (3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1S(=O)(=O)C(C)C.
What is the InChIKey of (3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is LSWHISXNVOUOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-17(2)35(31,32)23-10-9-18(15-22(23)33-4)25(30)29-13-11-26(12-14-29)20-16-27-28(3)24(20)19-7-5-6-8-21(19)34-26/h5-10,15-17H,11-14H2,1-4H3.
What are the key properties of (3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
(3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 495.60 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58551201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).