5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

C21H25N5O3 — CID 175016053

IUPAC5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2nc(C3COc4ccccc4C3)c(C(N)=O)c2N)C1
InChIInChI=1S/C21H25N5O3/c1-2-17(27)25-9-5-7-15(11-25)26-20(22)18(21(23)28)19(24-26)14-10-13-6-3-4-8-16(13)29-12-14/h2-4,6,8,14-15H,1,5,7,9-12,22H2,(H2,23,28)
InChIKeySYPYXXUJCYVWIB-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.63
Rot. Bonds4

About 5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (PubChem CID 175016053) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
PubChem CID175016053
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2nc(C3COc4ccccc4C3)c(C(N)=O)c2N)C1
InChIInChI=1S/C21H25N5O3/c1-2-17(27)25-9-5-7-15(11-25)26-20(22)18(21(23)28)19(24-26)14-10-13-6-3-4-8-16(13)29-12-14/h2-4,6,8,14-15H,1,5,7,9-12,22H2,(H2,23,28)
InChIKeySYPYXXUJCYVWIB-UHFFFAOYSA-N
XLogP1.63
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
CID 118669468
5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
CID 144997737
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide
CID 118669492
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204255
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 138549790
1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 86290684
tert-butyl 4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridine-3-carboxylate
CID 142749949

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (CID 175016053) is 5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCCC(n2nc(C3COc4ccccc4C3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is SYPYXXUJCYVWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-17(27)25-9-5-7-15(11-25)26-20(22)18(21(23)28)19(24-26)14-10-13-6-3-4-8-16(13)29-12-14/h2-4,6,8,14-15H,1,5,7,9-12,22H2,(H2,23,28).
What are the key properties of 5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3,4-dihydro-2H-chromen-3-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 175016053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).