3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C25H29N3O2 — CID 42850672

IUPAC3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cccc(-n2nc(C)c(CCC(=O)N3CCCC3)c2Oc2ccccc2C)c1
InChIInChI=1S/C25H29N3O2/c1-18-9-8-11-21(17-18)28-25(30-23-12-5-4-10-19(23)2)22(20(3)26-28)13-14-24(29)27-15-6-7-16-27/h4-5,8-12,17H,6-7,13-16H2,1-3H3
InChIKeySMQMLJNWOGHXLN-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.14
Rot. Bonds6

About 3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 42850672) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID42850672
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cccc(-n2nc(C)c(CCC(=O)N3CCCC3)c2Oc2ccccc2C)c1
InChIInChI=1S/C25H29N3O2/c1-18-9-8-11-21(17-18)28-25(30-23-12-5-4-10-19(23)2)22(20(3)26-28)13-14-24(29)27-15-6-7-16-27/h4-5,8-12,17H,6-7,13-16H2,1-3H3
InChIKeySMQMLJNWOGHXLN-UHFFFAOYSA-N
XLogP5.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-fluorophenyl)-3-methyl-5-(2-methylphenoxy)pyrazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 46042848
3-[5-(3-methoxyphenoxy)-3-methyl-1-(3-methylphenyl)pyrazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 42850635
3-[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 46043113
3-[3-methyl-5-(3-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46042969
N,N-diethyl-3-[3-methyl-5-(4-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]propanamide
CID 42850660
3-[3-methyl-1-(3-methylphenyl)-5-phenoxypyrazol-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 46042992
N-benzyl-3-[3-methyl-5-(2-methylphenoxy)-1-(2-methylphenyl)pyrazol-4-yl]propanamide
CID 42850619
N-(furan-2-ylmethyl)-3-[3-methyl-1-(3-methylphenyl)-5-phenoxypyrazol-4-yl]propanamide
CID 46042982
3-[5-(3-methoxyphenoxy)-3-methyl-1-(3-methylphenyl)pyrazol-4-yl]-N-prop-2-enylpropanamide
CID 42850633
1-piperidin-1-yl-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 23602926
3-[1-(4-fluorophenyl)-3-methyl-5-(3-methylphenoxy)pyrazol-4-yl]-N-propan-2-ylpropanamide
CID 46042713
2-methyl-3-[5-methyl-1-(3-methylphenyl)pyrazol-3-yl]-9-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrido[1,2-a]pyrimidin-4-one
CID 42804901

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 42850672) is 3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1cccc(-n2nc(C)c(CCC(=O)N3CCCC3)c2Oc2ccccc2C)c1.
What is the InChIKey of 3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SMQMLJNWOGHXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-18-9-8-11-21(17-18)28-25(30-23-12-5-4-10-19(23)2)22(20(3)26-28)13-14-24(29)27-15-6-7-16-27/h4-5,8-12,17H,6-7,13-16H2,1-3H3.
What are the key properties of 3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 403.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-(2-methylphenoxy)-1-(3-methylphenyl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 42850672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).