3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide

C28H25N5O3 — CID 145057210

IUPAC3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
SMILESC=C/C=N\c1c(C(=O)NC(C)c2oc3cccc(C#CC)c3c(=O)c2-c2ccccc2)c(N)nn1C
InChIInChI=1S/C28H25N5O3/c1-5-11-18-14-10-15-20-21(18)24(34)22(19-12-8-7-9-13-19)25(36-20)17(3)31-28(35)23-26(29)32-33(4)27(23)30-16-6-2/h6-10,12-17H,2H2,1,3-4H3,(H2,29,32)(H,31,35)/b30-16-
InChIKeyFHKRVRDCWFHUIV-UHBFCERESA-N
MW479.54 g/mol
LogP4.53
Rot. Bonds6

About 3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide

3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (PubChem CID 145057210) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
PubChem CID145057210
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
SMILESC=C/C=N\c1c(C(=O)NC(C)c2oc3cccc(C#CC)c3c(=O)c2-c2ccccc2)c(N)nn1C
InChIInChI=1S/C28H25N5O3/c1-5-11-18-14-10-15-20-21(18)24(34)22(19-12-8-7-9-13-19)25(36-20)17(3)31-28(35)23-26(29)32-33(4)27(23)30-16-6-2/h6-10,12-17H,2H2,1,3-4H3,(H2,29,32)(H,31,35)/b30-16-
InChIKeyFHKRVRDCWFHUIV-UHBFCERESA-N
XLogP4.53
TPSA115.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259232
2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259289
2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259298
3-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
CID 145057626
2-amino-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259230
2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259231
2-amino-N-[1-(5-ethenyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259282
2-amino-N-[(1R)-1-(5-ethynyl-4-oxo-3-phenylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259515
2-amino-N-[(1R)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259520
3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide
CID 121259568
3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide
CID 121259750
2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259779

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide (CID 145057210) is 3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is C=C/C=N\c1c(C(=O)NC(C)c2oc3cccc(C#CC)c3c(=O)c2-c2ccccc2)c(N)nn1C.
What is the InChIKey of 3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?
The InChIKey is FHKRVRDCWFHUIV-UHBFCERESA-N. The full InChI is InChI=1S/C28H25N5O3/c1-5-11-18-14-10-15-20-21(18)24(34)22(19-12-8-7-9-13-19)25(36-20)17(3)31-28(35)23-26(29)32-33(4)27(23)30-16-6-2/h6-10,12-17H,2H2,1,3-4H3,(H2,29,32)(H,31,35)/b30-16-.
What are the key properties of 3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide?
3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-N-[1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide is sourced from PubChem (CID 145057210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).