N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine

C11H15FN3P — CID 126583463

IUPACN-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine
SMILESC=C(F)/C=C\c1n[nH]c(CNP2CC2)c1C
InChIInChI=1S/C11H15FN3P/c1-8(12)3-4-10-9(2)11(15-14-10)7-13-16-5-6-16/h3-4,13H,1,5-7H2,2H3,(H,14,15)/b4-3-
InChIKeyPDLQYVSMHIAECY-ARJAWSKDSA-N
MW239.23 g/mol
LogP2.71
Rot. Bonds5

About N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine

N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine (PubChem CID 126583463) has the molecular formula C11H15FN3P and a molecular weight of 239.23 g/mol. Its IUPAC name is N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine.

Molecular Properties

Compound NameN-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine
PubChem CID126583463
Molecular FormulaC11H15FN3P
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC NameN-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine
SMILESC=C(F)/C=C\c1n[nH]c(CNP2CC2)c1C
InChIInChI=1S/C11H15FN3P/c1-8(12)3-4-10-9(2)11(15-14-10)7-13-16-5-6-16/h3-4,13H,1,5-7H2,2H3,(H,14,15)/b4-3-
InChIKeyPDLQYVSMHIAECY-ARJAWSKDSA-N
XLogP2.71
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole
CID 130340739
4-(3-azidoprop-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 169462047
3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-en-1-amine
CID 169463846
N-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-en-1-amine
CID 169473905
4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 170485601
4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine
CID 170487250
N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine
CID 170496077
4,5-dimethyl-3-[(E)-prop-1-enyl]-1H-pyrazole
CID 54499166
4-ethenyl-5-methyl-3-[(E)-prop-1-enyl]-1H-pyrazole
CID 66580522
3,5-dimethyl-4-[(E)-prop-1-enyl]-1H-pyrazole
CID 117608929
4-ethenyl-5-methyl-3-(2-methylprop-1-enyl)-1H-pyrazole
CID 123505084
4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-pyrazole
CID 126725560

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine?
The IUPAC name of N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine (CID 126583463) is N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine.
What is the SMILES notation for N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine?
The canonical SMILES for N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine is C=C(F)/C=C\c1n[nH]c(CNP2CC2)c1C.
What is the InChIKey of N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine?
The InChIKey is PDLQYVSMHIAECY-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H15FN3P/c1-8(12)3-4-10-9(2)11(15-14-10)7-13-16-5-6-16/h3-4,13H,1,5-7H2,2H3,(H,14,15)/b4-3-.
What are the key properties of N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine?
N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine has a molecular weight of 239.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine is sourced from PubChem (CID 126583463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).