N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene

C29H39FN4O — CID 145376452

IUPACN-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene
SMILESCCc1ccc(C(CC)(CC)NC(=O)c2c(C)nn3c2NCCC3(C)C)cc1.Fc1ccccc1
InChIInChI=1S/C23H34N4O.C6H5F/c1-7-17-10-12-18(13-11-17)23(8-2,9-3)25-21(28)19-16(4)26-27-20(19)24-15-14-22(27,5)6;7-6-4-2-1-3-5-6/h10-13,24H,7-9,14-15H2,1-6H3,(H,25,28);1-5H
InChIKeyFYFJKBWIDQUXMP-UHFFFAOYSA-N
MW478.66 g/mol
LogP6.58
Rot. Bonds6

About N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene

N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene (PubChem CID 145376452) has the molecular formula C29H39FN4O and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene.

Molecular Properties

Compound NameN-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene
PubChem CID145376452
Molecular FormulaC29H39FN4O
Molecular Weight478.66 g/mol
Exact Mass478.31
IUPAC NameN-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene
SMILESCCc1ccc(C(CC)(CC)NC(=O)c2c(C)nn3c2NCCC3(C)C)cc1.Fc1ccccc1
InChIInChI=1S/C23H34N4O.C6H5F/c1-7-17-10-12-18(13-11-17)23(8-2,9-3)25-21(28)19-16(4)26-27-20(19)24-15-14-22(27,5)6;7-6-4-2-1-3-5-6/h10-13,24H,7-9,14-15H2,1-6H3,(H,25,28);1-5H
InChIKeyFYFJKBWIDQUXMP-UHFFFAOYSA-N
XLogP6.58
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene?
The IUPAC name of N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene (CID 145376452) is N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene.
What is the SMILES notation for N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene?
The canonical SMILES for N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene is CCc1ccc(C(CC)(CC)NC(=O)c2c(C)nn3c2NCCC3(C)C)cc1.Fc1ccccc1.
What is the InChIKey of N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene?
The InChIKey is FYFJKBWIDQUXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O.C6H5F/c1-7-17-10-12-18(13-11-17)23(8-2,9-3)25-21(28)19-16(4)26-27-20(19)24-15-14-22(27,5)6;7-6-4-2-1-3-5-6/h10-13,24H,7-9,14-15H2,1-6H3,(H,25,28);1-5H.
What are the key properties of N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene?
N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene has a molecular weight of 478.66 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;fluorobenzene is sourced from PubChem (CID 145376452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).