N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

C22H24ClN5O2 — CID 46412579

IUPACN-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(OCC(C)C)c(Cl)c1
InChIInChI=1S/C22H24ClN5O2/c1-13(2)12-30-20-7-5-17(9-19(20)23)27-21(29)8-6-18-14(3)26-22-16(10-24)11-25-28(22)15(18)4/h5,7,9,11,13H,6,8,12H2,1-4H3,(H,27,29)
InChIKeyFXDTYMPRFHJXTJ-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.48
Rot. Bonds7

About N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 46412579) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID46412579
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(OCC(C)C)c(Cl)c1
InChIInChI=1S/C22H24ClN5O2/c1-13(2)12-30-20-7-5-17(9-19(20)23)27-21(29)8-6-18-14(3)26-22-16(10-24)11-25-28(22)15(18)4/h5,7,9,11,13H,6,8,12H2,1-4H3,(H,27,29)
InChIKeyFXDTYMPRFHJXTJ-UHFFFAOYSA-N
XLogP4.48
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(carbamoylamino)-3-methoxyphenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 71849153
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55622817
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 55622666
N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide
CID 46456871
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-2-methoxyphenyl)propanamide
CID 86930802
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 51949703
methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate
CID 60609725
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-(furan-2-ylmethoxymethyl)phenyl]propanamide
CID 55806725
2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
CID 55623710
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 46404551
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3,4-dihydroxyphenyl)propan-2-yl]propanamide
CID 75477307
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55876598

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 46412579) is N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(OCC(C)C)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is FXDTYMPRFHJXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-13(2)12-30-20-7-5-17(9-19(20)23)27-21(29)8-6-18-14(3)26-22-16(10-24)11-25-28(22)15(18)4/h5,7,9,11,13H,6,8,12H2,1-4H3,(H,27,29).
What are the key properties of N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 425.92 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 46412579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).