(1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C24H28N5PS — CID 11865051

IUPAC(1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCCN(CC)[P@@]1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C1CC1
InChIInChI=1S/C24H28N5PS/c1-4-27(5-2)30(31)22-18(3)26-28(20-14-10-7-11-15-20)24(22)25-23(29(30)21-16-17-21)19-12-8-6-9-13-19/h6-15,21H,4-5,16-17H2,1-3H3/t30-/m0/s1
InChIKeyDQWIZKBJWWASSY-PMERELPUSA-N
MW449.56 g/mol
LogP5.01
Rot. Bonds6

About (1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

(1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 11865051) has the molecular formula C24H28N5PS and a molecular weight of 449.56 g/mol. Its IUPAC name is (1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound Name(1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID11865051
Molecular FormulaC24H28N5PS
Molecular Weight449.56 g/mol
Exact Mass449.18
IUPAC Name(1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCCN(CC)[P@@]1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C1CC1
InChIInChI=1S/C24H28N5PS/c1-4-27(5-2)30(31)22-18(3)26-28(20-14-10-7-11-15-20)24(22)25-23(29(30)21-16-17-21)19-12-8-6-9-13-19/h6-15,21H,4-5,16-17H2,1-3H3/t30-/m0/s1
InChIKeyDQWIZKBJWWASSY-PMERELPUSA-N
XLogP5.01
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of (1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 11865051) is (1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for (1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for (1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is CCN(CC)[P@@]1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C1CC1.
What is the InChIKey of (1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is DQWIZKBJWWASSY-PMERELPUSA-N. The full InChI is InChI=1S/C24H28N5PS/c1-4-27(5-2)30(31)22-18(3)26-28(20-14-10-7-11-15-20)24(22)25-23(29(30)21-16-17-21)19-12-8-6-9-13-19/h6-15,21H,4-5,16-17H2,1-3H3/t30-/m0/s1.
What are the key properties of (1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
(1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 449.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 11865051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).