N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide

C16H17ClN4O — CID 169043846

IUPACN-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CN(c2ccc(Cl)cc2)c2ccnn2C1
InChIInChI=1S/C16H17ClN4O/c1-2-15(22)18-9-12-10-20(14-5-3-13(17)4-6-14)16-7-8-19-21(16)11-12/h2-8,12H,1,9-11H2,(H,18,22)
InChIKeyGEUQVEZHSBULRB-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.61
Rot. Bonds4

About N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide

N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide (PubChem CID 169043846) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
PubChem CID169043846
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC NameN-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CN(c2ccc(Cl)cc2)c2ccnn2C1
InChIInChI=1S/C16H17ClN4O/c1-2-15(22)18-9-12-10-20(14-5-3-13(17)4-6-14)16-7-8-19-21(16)11-12/h2-8,12H,1,9-11H2,(H,18,22)
InChIKeyGEUQVEZHSBULRB-UHFFFAOYSA-N
XLogP2.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(6R)-4-(4-phenylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945457
N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 168965859
tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate
CID 168965790
N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945486
butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 175895011
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805238
(Z)-N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-phenylprop-2-enamide
CID 16918871
2-methoxy-N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 168965861
N-[[5-[(4-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 131663081
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886
CID 168966022
CID 168966022
3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea
CID 16920179

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide (CID 169043846) is N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide is C=CC(=O)NCC1CN(c2ccc(Cl)cc2)c2ccnn2C1.
What is the InChIKey of N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
The InChIKey is GEUQVEZHSBULRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-2-15(22)18-9-12-10-20(14-5-3-13(17)4-6-14)16-7-8-19-21(16)11-12/h2-8,12H,1,9-11H2,(H,18,22).
What are the key properties of N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide?
N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide has a molecular weight of 316.79 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 169043846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).