chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane

C12H12ClN2O2PS — CID 88676450

IUPACchloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane
SMILESC=CCOP(=S)(Cl)Oc1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H12ClN2O2PS/c1-2-8-16-18(13,19)17-12-9-14-15(10-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
InChIKeySRJOUEDGMZNBPV-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.92
Rot. Bonds6

About chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane

chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane (PubChem CID 88676450) has the molecular formula C12H12ClN2O2PS and a molecular weight of 314.73 g/mol. Its IUPAC name is chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namechloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane
PubChem CID88676450
Molecular FormulaC12H12ClN2O2PS
Molecular Weight314.73 g/mol
Exact Mass314.00
IUPAC Namechloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane
SMILESC=CCOP(=S)(Cl)Oc1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H12ClN2O2PS/c1-2-8-16-18(13,19)17-12-9-14-15(10-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
InChIKeySRJOUEDGMZNBPV-UHFFFAOYSA-N
XLogP3.92
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-phenylpyrazol-4-yl)oxymethyl]phenol
CID 117234052
4-(1-phenylpyrazol-4-yl)oxyphenol
CID 117229486
2-(1-phenylpyrazol-4-yl)oxyphenol
CID 117229212
4-[(4-fluorophenyl)methoxy]-1-phenylpyrazole
CID 117234072
1-phenyl-4-(2-pyrrolidin-1-ylethoxy)pyrazole
CID 117234134
4-(3-chloroprop-1-enyl)-1-phenylpyrazole
CID 79335752
4-(2-chloroethyl)-1-phenylpyrazole
CID 64867718
4-diphenylphosphoryl-1-phenylpyrazole
CID 140712831
4-(4-chlorophenyl)-1-phenylpyrazole
CID 4152296
4-(oxan-4-ylmethoxy)-1-phenylpyrazole
CID 117233853
4-[(4-chlorophenoxy)methyl]-1-phenylpyrazole
CID 60710740
anisole;N-phenyl-N-(1-phenylpyrazol-4-yl)prop-2-ene-1-sulfonamide
CID 174392438

Frequently Asked Questions

What is the IUPAC name of chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane (CID 88676450) is chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane is C=CCOP(=S)(Cl)Oc1cnn(-c2ccccc2)c1.
What is the InChIKey of chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane?
The InChIKey is SRJOUEDGMZNBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN2O2PS/c1-2-8-16-18(13,19)17-12-9-14-15(10-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2.
What are the key properties of chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane?
chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane has a molecular weight of 314.73 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(1-phenylpyrazol-4-yl)oxy-prop-2-enoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88676450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).