(3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

C24H28Cl2N4O2 — CID 69111938

IUPAC(3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESCCOc1ccc([C@H]2[C@H](C)C(C(=O)NN3CCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H28Cl2N4O2/c1-3-32-19-10-7-17(8-11-19)23-16(2)22(24(31)28-29-13-5-4-6-14-29)27-30(23)21-12-9-18(25)15-20(21)26/h7-12,15-16,23H,3-6,13-14H2,1-2H3,(H,28,31)/t16-,23-/m1/s1
InChIKeyCYZHEOJTLBUCAH-WAIKUNEKSA-N
MW475.42 g/mol
LogP5.46
Rot. Bonds6

About (3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

(3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69111938) has the molecular formula C24H28Cl2N4O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is (3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
PubChem CID69111938
Molecular FormulaC24H28Cl2N4O2
Molecular Weight475.42 g/mol
Exact Mass474.16
IUPAC Name(3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESCCOc1ccc([C@H]2[C@H](C)C(C(=O)NN3CCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H28Cl2N4O2/c1-3-32-19-10-7-17(8-11-19)23-16(2)22(24(31)28-29-13-5-4-6-14-29)27-30(23)21-12-9-18(25)15-20(21)26/h7-12,15-16,23H,3-6,13-14H2,1-2H3,(H,28,31)/t16-,23-/m1/s1
InChIKeyCYZHEOJTLBUCAH-WAIKUNEKSA-N
XLogP5.46
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (CID 69111938) is (3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is CCOc1ccc([C@H]2[C@H](C)C(C(=O)NN3CCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is CYZHEOJTLBUCAH-WAIKUNEKSA-N. The full InChI is InChI=1S/C24H28Cl2N4O2/c1-3-32-19-10-7-17(8-11-19)23-16(2)22(24(31)28-29-13-5-4-6-14-29)27-30(23)21-12-9-18(25)15-20(21)26/h7-12,15-16,23H,3-6,13-14H2,1-2H3,(H,28,31)/t16-,23-/m1/s1.
What are the key properties of (3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
(3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 475.42 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69111938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).