2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine

C21H35F2N5O2 — CID 143263503

IUPAC2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine
SMILESCCC(C)C.CCCN.CNC.O=Cc1[nH]ncc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C11H7F2N3O2.C5H12.C3H9N.C2H7N/c12-6-2-1-3-7(13)10(6)11(18)15-8-4-14-16-9(8)5-17;1-4-5(2)3;1-2-3-4;1-3-2/h1-5H,(H,14,16)(H,15,18);5H,4H2,1-3H3;2-4H2,1H3;3H,1-2H3
InChIKeyAGHVDODDDPGHSR-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.00
Rot. Bonds5

About 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine

2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine (PubChem CID 143263503) has the molecular formula C21H35F2N5O2 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine.

Molecular Properties

Compound Name2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine
PubChem CID143263503
Molecular FormulaC21H35F2N5O2
Molecular Weight427.54 g/mol
Exact Mass427.28
IUPAC Name2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine
SMILESCCC(C)C.CCCN.CNC.O=Cc1[nH]ncc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C11H7F2N3O2.C5H12.C3H9N.C2H7N/c12-6-2-1-3-7(13)10(6)11(18)15-8-4-14-16-9(8)5-17;1-4-5(2)3;1-2-3-4;1-3-2/h1-5H,(H,14,16)(H,15,18);5H,4H2,1-3H3;2-4H2,1H3;3H,1-2H3
InChIKeyAGHVDODDDPGHSR-UHFFFAOYSA-N
XLogP4.00
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide
CID 142995031
ethane;(E)-2-fluorobut-2-ene;2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide;prop-2-en-1-amine
CID 142995030
2,6-dichloro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;ethanamine;N-methylpropan-1-amine
CID 142995094
ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 59733474
4-[(2,6-difluorobenzoyl)amino]-N-(2-propylpentyl)-1H-pyrazole-5-carboxamide
CID 70304735
4-[(2,6-difluorobenzoyl)amino]-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 59733435
2,6-difluoro-N-[5-(4-iodophenyl)-1H-pyrazol-4-yl]benzamide
CID 66770779
4-[(2,6-difluorobenzoyl)amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 24864079
N-(5-formyl-1H-pyrazol-4-yl)-4-phosphanylbenzamide;1-N-methylpentane-1,3-diamine
CID 142995079
N-[4-(aminomethyl)cyclohexyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;molecular hydrogen
CID 162236390
4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[(4S)-1-hydroxyheptan-4-yl]-1H-pyrazole-5-carboxamide
CID 118297463
4-[(2,6-difluorobenzoyl)amino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 59733467

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine?
The IUPAC name of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine (CID 143263503) is 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine.
What is the SMILES notation for 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine?
The canonical SMILES for 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine is CCC(C)C.CCCN.CNC.O=Cc1[nH]ncc1NC(=O)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine?
The InChIKey is AGHVDODDDPGHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O2.C5H12.C3H9N.C2H7N/c12-6-2-1-3-7(13)10(6)11(18)15-8-4-14-16-9(8)5-17;1-4-5(2)3;1-2-3-4;1-3-2/h1-5H,(H,14,16)(H,15,18);5H,4H2,1-3H3;2-4H2,1H3;3H,1-2H3.
What are the key properties of 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine?
2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine has a molecular weight of 427.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(5-formyl-1H-pyrazol-4-yl)benzamide;2-methylbutane;N-methylmethanamine;propan-1-amine is sourced from PubChem (CID 143263503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).