3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide

C27H32ClN5O2 — CID 110089303

IUPAC3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)nn2c1C
InChIInChI=1S/C27H32ClN5O2/c1-4-13-29-26(34)10-9-23-18(2)30-25-17-24(31-33(25)19(23)3)21-11-14-32(15-12-21)27(35)16-20-5-7-22(28)8-6-20/h4-8,17,21H,1,9-16H2,2-3H3,(H,29,34)
InChIKeyWDCHUYOKCPHLKY-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.18
Rot. Bonds8

About 3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide

3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide (PubChem CID 110089303) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide
PubChem CID110089303
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC Name3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)nn2c1C
InChIInChI=1S/C27H32ClN5O2/c1-4-13-29-26(34)10-9-23-18(2)30-25-17-24(31-33(25)19(23)3)21-11-14-32(15-12-21)27(35)16-20-5-7-22(28)8-6-20/h4-8,17,21H,1,9-16H2,2-3H3,(H,29,34)
InChIKeyWDCHUYOKCPHLKY-UHFFFAOYSA-N
XLogP4.18
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 124978334
N-(cyclohexylmethyl)-3-[5,7-dimethyl-2-[(3R)-1-propanoylpyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 124948099
N-[(2R)-butan-2-yl]-3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 124992623
N-[(2R)-butan-2-yl]-3-[2-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 124992625
N-[(2S)-butan-2-yl]-3-[2-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 125019943
3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-tert-butylpropanamide
CID 95829733
3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 124946689
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-cyclopentylpropanamide
CID 20863074
3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 125022741
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[5,7-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 126417241
N-[(4-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20863172
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 51327542

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide?
The IUPAC name of 3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide (CID 110089303) is 3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide?
The canonical SMILES for 3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide is C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)nn2c1C.
What is the InChIKey of 3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide?
The InChIKey is WDCHUYOKCPHLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2/c1-4-13-29-26(34)10-9-23-18(2)30-25-17-24(31-33(25)19(23)3)21-11-14-32(15-12-21)27(35)16-20-5-7-22(28)8-6-20/h4-8,17,21H,1,9-16H2,2-3H3,(H,29,34).
What are the key properties of 3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide?
3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide has a molecular weight of 494.04 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 110089303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).