3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide

C22H25ClN6O — CID 166594301

IUPAC3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide
SMILESCc1cc(NC(=O)CCCl)ccc1NC1CC(c2ccc(-n3cccn3)cc2)NN1
InChIInChI=1S/C22H25ClN6O/c1-15-13-17(25-22(30)9-10-23)5-8-19(15)26-21-14-20(27-28-21)16-3-6-18(7-4-16)29-12-2-11-24-29/h2-8,11-13,20-21,26-28H,9-10,14H2,1H3,(H,25,30)
InChIKeyDSBKAOSMFJKMRE-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.73
Rot. Bonds7

About 3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide

3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide (PubChem CID 166594301) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide
PubChem CID166594301
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide
SMILESCc1cc(NC(=O)CCCl)ccc1NC1CC(c2ccc(-n3cccn3)cc2)NN1
InChIInChI=1S/C22H25ClN6O/c1-15-13-17(25-22(30)9-10-23)5-8-19(15)26-21-14-20(27-28-21)16-3-6-18(7-4-16)29-12-2-11-24-29/h2-8,11-13,20-21,26-28H,9-10,14H2,1H3,(H,25,30)
InChIKeyDSBKAOSMFJKMRE-UHFFFAOYSA-N
XLogP3.73
TPSA83.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide?
The IUPAC name of 3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide (CID 166594301) is 3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide is Cc1cc(NC(=O)CCCl)ccc1NC1CC(c2ccc(-n3cccn3)cc2)NN1.
What is the InChIKey of 3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide?
The InChIKey is DSBKAOSMFJKMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-15-13-17(25-22(30)9-10-23)5-8-19(15)26-21-14-20(27-28-21)16-3-6-18(7-4-16)29-12-2-11-24-29/h2-8,11-13,20-21,26-28H,9-10,14H2,1H3,(H,25,30).
What are the key properties of 3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide?
3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide has a molecular weight of 424.94 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide is sourced from PubChem (CID 166594301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).