N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine

C22H28ClN5 — CID 163783268

IUPACN-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine
SMILESC=CCN1CCC(NC2=C(C3=CC=NCC3)C(c3ccc(Cl)cc3)NN2)CC1
InChIInChI=1S/C22H28ClN5/c1-2-13-28-14-9-19(10-15-28)25-22-20(16-7-11-24-12-8-16)21(26-27-22)17-3-5-18(23)6-4-17/h2-7,11,19,21,25-27H,1,8-10,12-15H2
InChIKeyMQKMRBWWCKONNN-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.34
Rot. Bonds6

About N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine

N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine (PubChem CID 163783268) has the molecular formula C22H28ClN5 and a molecular weight of 397.95 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine
PubChem CID163783268
Molecular FormulaC22H28ClN5
Molecular Weight397.95 g/mol
Exact Mass397.20
IUPAC NameN-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine
SMILESC=CCN1CCC(NC2=C(C3=CC=NCC3)C(c3ccc(Cl)cc3)NN2)CC1
InChIInChI=1S/C22H28ClN5/c1-2-13-28-14-9-19(10-15-28)25-22-20(16-7-11-24-12-8-16)21(26-27-22)17-3-5-18(23)6-4-17/h2-7,11,19,21,25-27H,1,8-10,12-15H2
InChIKeyMQKMRBWWCKONNN-UHFFFAOYSA-N
XLogP3.34
TPSA51.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine?
The IUPAC name of N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine (CID 163783268) is N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine is C=CCN1CCC(NC2=C(C3=CC=NCC3)C(c3ccc(Cl)cc3)NN2)CC1.
What is the InChIKey of N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine?
The InChIKey is MQKMRBWWCKONNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5/c1-2-13-28-14-9-19(10-15-28)25-22-20(16-7-11-24-12-8-16)21(26-27-22)17-3-5-18(23)6-4-17/h2-7,11,19,21,25-27H,1,8-10,12-15H2.
What are the key properties of N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine?
N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine has a molecular weight of 397.95 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-4-(2,3-dihydropyridin-4-yl)-2,3-dihydro-1H-pyrazol-5-yl]-1-prop-2-enylpiperidin-4-amine is sourced from PubChem (CID 163783268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).