N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide

C21H23Cl2N5O2 — CID 146025636

IUPACN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc(-c2ccoc2)n[nH]1
InChIInChI=1S/C21H23Cl2N5O2/c22-16-3-1-4-19(20(16)23)28-10-8-27(9-11-28)7-2-6-24-21(29)18-13-17(25-26-18)15-5-12-30-14-15/h1,3-5,12-14H,2,6-11H2,(H,24,29)(H,25,26)
InChIKeyBHHQCTLDXAGVGA-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.92
Rot. Bonds7

About N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 146025636) has the molecular formula C21H23Cl2N5O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID146025636
Molecular FormulaC21H23Cl2N5O2
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC NameN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc(-c2ccoc2)n[nH]1
InChIInChI=1S/C21H23Cl2N5O2/c22-16-3-1-4-19(20(16)23)28-10-8-27(9-11-28)7-2-6-24-21(29)18-13-17(25-26-18)15-5-12-30-14-15/h1,3-5,12-14H,2,6-11H2,(H,24,29)(H,25,26)
InChIKeyBHHQCTLDXAGVGA-UHFFFAOYSA-N
XLogP3.92
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide (CID 146025636) is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide is O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc(-c2ccoc2)n[nH]1.
What is the InChIKey of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is BHHQCTLDXAGVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2/c22-16-3-1-4-19(20(16)23)28-10-8-27(9-11-28)7-2-6-24-21(29)18-13-17(25-26-18)15-5-12-30-14-15/h1,3-5,12-14H,2,6-11H2,(H,24,29)(H,25,26).
What are the key properties of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide?
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 448.35 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 146025636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).