4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid

C23H21ClN6O3 — CID 139946029

IUPAC4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)O)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN6O3/c1-15-20(14-26-30(15)19-5-2-17(24)3-6-19)22(31)27-18-4-7-21(16(12-18)13-25)28-8-10-29(11-9-28)23(32)33/h2-7,12,14H,8-11H2,1H3,(H,27,31)(H,32,33)
InChIKeyULLUKBHTEQYWIU-UHFFFAOYSA-N
MW464.91 g/mol
LogP3.76
Rot. Bonds4

About 4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid

4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid (PubChem CID 139946029) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid
PubChem CID139946029
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)O)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN6O3/c1-15-20(14-26-30(15)19-5-2-17(24)3-6-19)22(31)27-18-4-7-21(16(12-18)13-25)28-8-10-29(11-9-28)23(32)33/h2-7,12,14H,8-11H2,1H3,(H,27,31)(H,32,33)
InChIKeyULLUKBHTEQYWIU-UHFFFAOYSA-N
XLogP3.76
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid (CID 139946029) is 4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)O)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid?
The InChIKey is ULLUKBHTEQYWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-15-20(14-26-30(15)19-5-2-17(24)3-6-19)22(31)27-18-4-7-21(16(12-18)13-25)28-8-10-29(11-9-28)23(32)33/h2-7,12,14H,8-11H2,1H3,(H,27,31)(H,32,33).
What are the key properties of 4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid?
4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid has a molecular weight of 464.91 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139946029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).