(3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide

C27H30Cl3N5O2 — CID 57341680

IUPAC(3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide
SMILESCc1c(C(=O)N[C@@H]2CCCN(C(=O)NC(C)(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H30Cl3N5O2/c1-16-23(25(36)31-20-6-5-13-34(15-20)26(37)32-27(2,3)4)33-35(22-12-11-19(29)14-21(22)30)24(16)17-7-9-18(28)10-8-17/h7-12,14,20H,5-6,13,15H2,1-4H3,(H,31,36)(H,32,37)/t20-/m1/s1
InChIKeyLWZGXMGCJIJOAX-HXUWFJFHSA-N
MW562.93 g/mol
LogP6.51
Rot. Bonds4

About (3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide

(3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide (PubChem CID 57341680) has the molecular formula C27H30Cl3N5O2 and a molecular weight of 562.93 g/mol. Its IUPAC name is (3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide
PubChem CID57341680
Molecular FormulaC27H30Cl3N5O2
Molecular Weight562.93 g/mol
Exact Mass561.15
IUPAC Name(3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide
SMILESCc1c(C(=O)N[C@@H]2CCCN(C(=O)NC(C)(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H30Cl3N5O2/c1-16-23(25(36)31-20-6-5-13-34(15-20)26(37)32-27(2,3)4)33-35(22-12-11-19(29)14-21(22)30)24(16)17-7-9-18(28)10-8-17/h7-12,14,20H,5-6,13,15H2,1-4H3,(H,31,36)(H,32,37)/t20-/m1/s1
InChIKeyLWZGXMGCJIJOAX-HXUWFJFHSA-N
XLogP6.51
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.93
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-acetylpiperidin-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 57341511
(3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide
CID 57341513
5-(4-chlorophenyl)-N-cyclopentyl-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652123
N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidine-1-carboxamide
CID 24880776
1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 24748315
N-(3-aminocyclohexyl)-1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxamide
CID 173139707
[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid
CID 71116095
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidine-3-carboxamide
CID 169175708
1-(2,4-dichlorophenyl)-N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-4-methyl-5-phenylpyrazole-3-carboxamide
CID 173139708
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylpyrazole-3-carboxamide
CID 146001161
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methylpyrazole-3-carboxamide
CID 91303111

Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide?
The IUPAC name of (3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide (CID 57341680) is (3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide is Cc1c(C(=O)N[C@@H]2CCCN(C(=O)NC(C)(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of (3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide?
The InChIKey is LWZGXMGCJIJOAX-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30Cl3N5O2/c1-16-23(25(36)31-20-6-5-13-34(15-20)26(37)32-27(2,3)4)33-35(22-12-11-19(29)14-21(22)30)24(16)17-7-9-18(28)10-8-17/h7-12,14,20H,5-6,13,15H2,1-4H3,(H,31,36)(H,32,37)/t20-/m1/s1.
What are the key properties of (3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide?
(3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide has a molecular weight of 562.93 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 57341680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).