1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide

C23H17Cl2N5O2 — CID 177381790

IUPAC1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C23H17Cl2N5O2/c24-15-3-1-5-18(9-15)29-13-20(23(32)30(29)19-6-2-4-16(25)10-19)22(31)27-17-8-7-14-12-26-28-21(14)11-17/h1-12,20H,13H2,(H,26,28)(H,27,31)
InChIKeyRKBMTHVMQKZZLE-UHFFFAOYSA-N
MW466.33 g/mol
LogP4.89
Rot. Bonds4

About 1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide

1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide (PubChem CID 177381790) has the molecular formula C23H17Cl2N5O2 and a molecular weight of 466.33 g/mol. Its IUPAC name is 1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide.

Molecular Properties

Compound Name1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide
PubChem CID177381790
Molecular FormulaC23H17Cl2N5O2
Molecular Weight466.33 g/mol
Exact Mass465.08
IUPAC Name1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C23H17Cl2N5O2/c24-15-3-1-5-18(9-15)29-13-20(23(32)30(29)19-6-2-4-16(25)10-19)22(31)27-17-8-7-14-12-26-28-21(14)11-17/h1-12,20H,13H2,(H,26,28)(H,27,31)
InChIKeyRKBMTHVMQKZZLE-UHFFFAOYSA-N
XLogP4.89
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide?
The IUPAC name of 1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide (CID 177381790) is 1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide.
What is the SMILES notation for 1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide?
The canonical SMILES for 1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide is O=C(Nc1ccc2cn[nH]c2c1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide?
The InChIKey is RKBMTHVMQKZZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O2/c24-15-3-1-5-18(9-15)29-13-20(23(32)30(29)19-6-2-4-16(25)10-19)22(31)27-17-8-7-14-12-26-28-21(14)11-17/h1-12,20H,13H2,(H,26,28)(H,27,31).
What are the key properties of 1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide?
1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide has a molecular weight of 466.33 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-chlorophenyl)-N-(1H-indazol-6-yl)-3-oxopyrazolidine-4-carboxamide is sourced from PubChem (CID 177381790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).