5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide

C21H28ClN7O — CID 74625271

IUPAC5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)C1CC(c2cccc(Cl)c2)NN1
InChIInChI=1S/C21H28ClN7O/c22-17-5-1-4-16(14-17)18-15-19(27-26-18)20(30)23-8-3-9-28-10-12-29(13-11-28)21-24-6-2-7-25-21/h1-2,4-7,14,18-19,26-27H,3,8-13,15H2,(H,23,30)
InChIKeyCFQLDVOJFRKGGW-UHFFFAOYSA-N
MW429.96 g/mol
LogP1.37
Rot. Bonds7

About 5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide

5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide (PubChem CID 74625271) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
PubChem CID74625271
Molecular FormulaC21H28ClN7O
Molecular Weight429.96 g/mol
Exact Mass429.20
IUPAC Name5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)C1CC(c2cccc(Cl)c2)NN1
InChIInChI=1S/C21H28ClN7O/c22-17-5-1-4-16(14-17)18-15-19(27-26-18)20(30)23-8-3-9-28-10-12-29(13-11-28)21-24-6-2-7-25-21/h1-2,4-7,14,18-19,26-27H,3,8-13,15H2,(H,23,30)
InChIKeyCFQLDVOJFRKGGW-UHFFFAOYSA-N
XLogP1.37
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
CID 52987338
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 39117461
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55909187
(2S,4S)-2-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-4-carboxamide;hydrochloride
CID 120632247
N,5-bis(3-chlorophenyl)pyrazolidine-3-carboxamide
CID 75254883
5-(3-chlorophenyl)-N-[(4-propan-2-ylphenyl)methyl]pyrazolidine-3-carboxamide
CID 75255220
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111176394
4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 39539485
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 119901319
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]pyrrolidine-3-carboxamide
CID 119902990

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide (CID 74625271) is 5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide is O=C(NCCCN1CCN(c2ncccn2)CC1)C1CC(c2cccc(Cl)c2)NN1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide?
The InChIKey is CFQLDVOJFRKGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O/c22-17-5-1-4-16(14-17)18-15-19(27-26-18)20(30)23-8-3-9-28-10-12-29(13-11-28)21-24-6-2-7-25-21/h1-2,4-7,14,18-19,26-27H,3,8-13,15H2,(H,23,30).
What are the key properties of 5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide?
5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide has a molecular weight of 429.96 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 74625271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).