N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine

C24H27N5O3 — CID 144736205

IUPACN-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine
SMILESC=CC(=O)NCC1CCNc2c(C=O)c(-c3ccc(Oc4ccccc4)cc3)nn21.CN
InChIInChI=1S/C23H22N4O3.CH5N/c1-2-21(29)25-14-17-12-13-24-23-20(15-28)22(26-27(17)23)16-8-10-19(11-9-16)30-18-6-4-3-5-7-18;1-2/h2-11,15,17,24H,1,12-14H2,(H,25,29);2H2,1H3
InChIKeyIRRODWMCEOGNDX-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.39
Rot. Bonds7

About N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine

N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine (PubChem CID 144736205) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine.

Molecular Properties

Compound NameN-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine
PubChem CID144736205
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC NameN-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine
SMILESC=CC(=O)NCC1CCNc2c(C=O)c(-c3ccc(Oc4ccccc4)cc3)nn21.CN
InChIInChI=1S/C23H22N4O3.CH5N/c1-2-21(29)25-14-17-12-13-24-23-20(15-28)22(26-27(17)23)16-8-10-19(11-9-16)30-18-6-4-3-5-7-18;1-2/h2-11,15,17,24H,1,12-14H2,(H,25,29);2H2,1H3
InChIKeyIRRODWMCEOGNDX-UHFFFAOYSA-N
XLogP3.39
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983705
2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 144736070
difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine
CID 144735998
6-amino-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine
CID 144735899
(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228128
6-amino-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 144735900
2-[4-(4-fluorophenoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983709
ethane;N-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154695630
2-(3-chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-[4-(cyclopropylmethoxy)phenyl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159974618
7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983797
(7S)-2-(4-phenylmethoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228132
N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane
CID 145119966

Frequently Asked Questions

What is the IUPAC name of N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine?
The IUPAC name of N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine (CID 144736205) is N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine.
What is the SMILES notation for N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine?
The canonical SMILES for N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine is C=CC(=O)NCC1CCNc2c(C=O)c(-c3ccc(Oc4ccccc4)cc3)nn21.CN.
What is the InChIKey of N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine?
The InChIKey is IRRODWMCEOGNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3.CH5N/c1-2-21(29)25-14-17-12-13-24-23-20(15-28)22(26-27(17)23)16-8-10-19(11-9-16)30-18-6-4-3-5-7-18;1-2/h2-11,15,17,24H,1,12-14H2,(H,25,29);2H2,1H3.
What are the key properties of N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine?
N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine has a molecular weight of 433.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine is sourced from PubChem (CID 144736205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).