N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid

C22H20F3N3O5 — CID 117075293

IUPACN-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N3O3.C2HF3O2/c1-25-19-9-13(16-10-21-22-11-16)6-7-17(19)23-20(24)15-8-14-4-2-3-5-18(14)26-12-15;3-2(4,5)1(6)7/h2-7,9-11,15H,8,12H2,1H3,(H,21,22)(H,23,24);(H,6,7)
InChIKeySXBPZCWBVQOHJW-UHFFFAOYSA-N
MW463.41 g/mol
LogP3.91
Rot. Bonds4

About N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075293) has the molecular formula C22H20F3N3O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117075293
Molecular FormulaC22H20F3N3O5
Molecular Weight463.41 g/mol
Exact Mass463.14
IUPAC NameN-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N3O3.C2HF3O2/c1-25-19-9-13(16-10-21-22-11-16)6-7-17(19)23-20(24)15-8-14-4-2-3-5-18(14)26-12-15;3-2(4,5)1(6)7/h2-7,9-11,15H,8,12H2,1H3,(H,21,22)(H,23,24);(H,6,7)
InChIKeySXBPZCWBVQOHJW-UHFFFAOYSA-N
XLogP3.91
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075723
N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310681
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310764
N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077148
6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077248
N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075504
(3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075305
(3S)-6-methoxy-N-[4-(1H-pyrazol-4-yl)-2-pyridin-3-yloxyphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566182
(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566310
6-N,6-N-dimethyl-3-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
CID 117075463
3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 67238305

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117075293) is N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXBPZCWBVQOHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3.C2HF3O2/c1-25-19-9-13(16-10-21-22-11-16)6-7-17(19)23-20(24)15-8-14-4-2-3-5-18(14)26-12-15;3-2(4,5)1(6)7/h2-7,9-11,15H,8,12H2,1H3,(H,21,22)(H,23,24);(H,6,7).
What are the key properties of N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 463.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).