N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide

C20H26ClN5O2 — CID 175658266

IUPACN-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
SMILESCc1[nH]ncc1C(=O)N1CCN(C)C(C(=O)NCCCc2ccccc2Cl)C1
InChIInChI=1S/C20H26ClN5O2/c1-14-16(12-23-24-14)20(28)26-11-10-25(2)18(13-26)19(27)22-9-5-7-15-6-3-4-8-17(15)21/h3-4,6,8,12,18H,5,7,9-11,13H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyRPNNKSUBEMUOBB-UHFFFAOYSA-N
MW403.91 g/mol
LogP1.88
Rot. Bonds6

About N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide

N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide (PubChem CID 175658266) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
PubChem CID175658266
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC NameN-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
SMILESCc1[nH]ncc1C(=O)N1CCN(C)C(C(=O)NCCCc2ccccc2Cl)C1
InChIInChI=1S/C20H26ClN5O2/c1-14-16(12-23-24-14)20(28)26-11-10-25(2)18(13-26)19(27)22-9-5-7-15-6-3-4-8-17(15)21/h3-4,6,8,12,18H,5,7,9-11,13H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyRPNNKSUBEMUOBB-UHFFFAOYSA-N
XLogP1.88
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide (CID 175658266) is N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide is Cc1[nH]ncc1C(=O)N1CCN(C)C(C(=O)NCCCc2ccccc2Cl)C1.
What is the InChIKey of N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is RPNNKSUBEMUOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-14-16(12-23-24-14)20(28)26-11-10-25(2)18(13-26)19(27)22-9-5-7-15-6-3-4-8-17(15)21/h3-4,6,8,12,18H,5,7,9-11,13H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 175658266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).