3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide

C26H38N4O3 — CID 17453941

IUPAC3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
SMILESCOc1cccc(-n2nc(C)c(CCC(=O)NCC3(N4CCOCC4)CCCCC3)c2C)c1
InChIInChI=1S/C26H38N4O3/c1-20-24(21(2)30(28-20)22-8-7-9-23(18-22)32-3)10-11-25(31)27-19-26(12-5-4-6-13-26)29-14-16-33-17-15-29/h7-9,18H,4-6,10-17,19H2,1-3H3,(H,27,31)
InChIKeyZAVVKMWDAFSSOG-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.58
Rot. Bonds8

About 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide

3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide (PubChem CID 17453941) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
PubChem CID17453941
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
SMILESCOc1cccc(-n2nc(C)c(CCC(=O)NCC3(N4CCOCC4)CCCCC3)c2C)c1
InChIInChI=1S/C26H38N4O3/c1-20-24(21(2)30(28-20)22-8-7-9-23(18-22)32-3)10-11-25(31)27-19-26(12-5-4-6-13-26)29-14-16-33-17-15-29/h7-9,18H,4-6,10-17,19H2,1-3H3,(H,27,31)
InChIKeyZAVVKMWDAFSSOG-UHFFFAOYSA-N
XLogP3.58
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
The IUPAC name of 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide (CID 17453941) is 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
The canonical SMILES for 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide is COc1cccc(-n2nc(C)c(CCC(=O)NCC3(N4CCOCC4)CCCCC3)c2C)c1.
What is the InChIKey of 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
The InChIKey is ZAVVKMWDAFSSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-20-24(21(2)30(28-20)22-8-7-9-23(18-22)32-3)10-11-25(31)27-19-26(12-5-4-6-13-26)29-14-16-33-17-15-29/h7-9,18H,4-6,10-17,19H2,1-3H3,(H,27,31).
What are the key properties of 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide?
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide has a molecular weight of 454.62 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide is sourced from PubChem (CID 17453941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).