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

C24H23F2N3O4 — CID 54670559

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OC(F)F
InChIInChI=1S/C24H23F2N3O4/c1-28-21-16-5-3-4-6-18(16)33-24(17(21)14-27-28)9-11-29(12-10-24)22(30)15-7-8-19(32-23(25)26)20(13-15)31-2/h3-8,13-14,23H,9-12H2,1-2H3
InChIKeyGEPONFMFHIEGGC-UHFFFAOYSA-N
MW455.46 g/mol
LogP4.22
Rot. Bonds4

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

[4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 54670559) has the molecular formula C24H23F2N3O4 and a molecular weight of 455.46 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID54670559
Molecular FormulaC24H23F2N3O4
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OC(F)F
InChIInChI=1S/C24H23F2N3O4/c1-28-21-16-5-3-4-6-18(16)33-24(17(21)14-27-28)9-11-29(12-10-24)22(30)15-7-8-19(32-23(25)26)20(13-15)31-2/h3-8,13-14,23H,9-12H2,1-2H3
InChIKeyGEPONFMFHIEGGC-UHFFFAOYSA-N
XLogP4.22
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-(7-Methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-phenylmethanone
CID 127034071
2,3-dimethoxy-11-[4-(trifluoromethyl)phenyl]-5,11,12,12a-tetrahydropyrazolo[3',4':4,5]pyrido[2,1-a]isoquinolin-8(6H)-one
CID 3849814
N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide
CID 24793427
2-(4-Methoxybenzoyl)chromeno[4,3-c]pyrazol-4-one
CID 137643903
2,3-dimethoxy-11-methyl-5,11,12,12a-tetrahydropyrazolo[3',4':4,5]pyrido[2,1-a]isoquinolin-8(6H)-one
CID 3522990
US11597728, Example 444
CID 157779321
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 1287804
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5308408
1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-methyl-4H-chromeno[3,4-d]pyrazol-1-yl)ethanone
CID 9549990
[4-[2-(7-Methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone
CID 127034070
US10138229, Example 22
CID 73053057
2,3-Dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 42518941

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 54670559) is [4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is GEPONFMFHIEGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4/c1-28-21-16-5-3-4-6-18(16)33-24(17(21)14-27-28)9-11-29(12-10-24)22(30)15-7-8-19(32-23(25)26)20(13-15)31-2/h3-8,13-14,23H,9-12H2,1-2H3.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
[4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 455.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 54670559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).