(1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C23H21ClN5OPS — CID 11865056

IUPAC(1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3cccs3)N2C)cc1Cl
InChIInChI=1S/C23H21ClN5OPS/c1-15-11-12-17(14-19(15)24)27-31(30)21-16(2)26-29(18-8-5-4-6-9-18)23(21)25-22(28(31)3)20-10-7-13-32-20/h4-14H,1-3H3,(H,27,30)/t31-/m0/s1
InChIKeyCGXRFCXKCWKMKR-HKBQPEDESA-N
MW481.95 g/mol
LogP6.16
Rot. Bonds4

About (1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

(1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 11865056) has the molecular formula C23H21ClN5OPS and a molecular weight of 481.95 g/mol. Its IUPAC name is (1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound Name(1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID11865056
Molecular FormulaC23H21ClN5OPS
Molecular Weight481.95 g/mol
Exact Mass481.09
IUPAC Name(1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3cccs3)N2C)cc1Cl
InChIInChI=1S/C23H21ClN5OPS/c1-15-11-12-17(14-19(15)24)27-31(30)21-16(2)26-29(18-8-5-4-6-9-18)23(21)25-22(28(31)3)20-10-7-13-32-20/h4-14H,1-3H3,(H,27,30)/t31-/m0/s1
InChIKeyCGXRFCXKCWKMKR-HKBQPEDESA-N
XLogP6.16
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of (1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 11865056) is (1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for (1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for (1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1ccc(N[P@@]2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3cccs3)N2C)cc1Cl.
What is the InChIKey of (1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is CGXRFCXKCWKMKR-HKBQPEDESA-N. The full InChI is InChI=1S/C23H21ClN5OPS/c1-15-11-12-17(14-19(15)24)27-31(30)21-16(2)26-29(18-8-5-4-6-9-18)23(21)25-22(28(31)3)20-10-7-13-32-20/h4-14H,1-3H3,(H,27,30)/t31-/m0/s1.
What are the key properties of (1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
(1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 481.95 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 11865056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).