N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide

C23H19Cl4N5O3 — CID 172653922

IUPACN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide
SMILESO=C(NC1[C@H]2CNC[C@@H]12)C1=C(NC(=O)c2c(Cl)cccc2Cl)CN(C(=O)c2c(Cl)cccc2Cl)N1
InChIInChI=1S/C23H19Cl4N5O3/c24-12-3-1-4-13(25)17(12)21(33)29-16-9-32(23(35)18-14(26)5-2-6-15(18)27)31-20(16)22(34)30-19-10-7-28-8-11(10)19/h1-6,10-11,19,28,31H,7-9H2,(H,29,33)(H,30,34)/t10-,11+,19?
InChIKeyHANVPCZIOFNVEG-PZTPGRSTSA-N
MW555.25 g/mol
LogP3.24
Rot. Bonds5

About N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide

N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide (PubChem CID 172653922) has the molecular formula C23H19Cl4N5O3 and a molecular weight of 555.25 g/mol. Its IUPAC name is N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide
PubChem CID172653922
Molecular FormulaC23H19Cl4N5O3
Molecular Weight555.25 g/mol
Exact Mass553.02
IUPAC NameN-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide
SMILESO=C(NC1[C@H]2CNC[C@@H]12)C1=C(NC(=O)c2c(Cl)cccc2Cl)CN(C(=O)c2c(Cl)cccc2Cl)N1
InChIInChI=1S/C23H19Cl4N5O3/c24-12-3-1-4-13(25)17(12)21(33)29-16-9-32(23(35)18-14(26)5-2-6-15(18)27)31-20(16)22(34)30-19-10-7-28-8-11(10)19/h1-6,10-11,19,28,31H,7-9H2,(H,29,33)(H,30,34)/t10-,11+,19?
InChIKeyHANVPCZIOFNVEG-PZTPGRSTSA-N
XLogP3.24
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.25
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide with MolForge

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Related Compounds

2,6-dichloro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428069
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2,6-dichlorophenyl)methanone
CID 66212765
(2,6-dichlorophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66213440
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrrole-3-carboxamide
CID 177382788
2,6-dichloro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzamide
CID 43594211
2,6-dichloro-N-(6-oxopiperidin-3-yl)benzamide
CID 55246624
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazol-1-ium-3-carboxamide
CID 143263793
N-(azetidin-3-yl)-1-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-N-methylpyrazole-3-carboxamide
CID 171649639
3-chloro-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107098265
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-hydroxy-3-methylbenzamide
CID 43594388
N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-chloro-6-fluorobenzamide;hydrochloride
CID 170430073
2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79688100

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide?
The IUPAC name of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide (CID 172653922) is N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide is O=C(NC1[C@H]2CNC[C@@H]12)C1=C(NC(=O)c2c(Cl)cccc2Cl)CN(C(=O)c2c(Cl)cccc2Cl)N1.
What is the InChIKey of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide?
The InChIKey is HANVPCZIOFNVEG-PZTPGRSTSA-N. The full InChI is InChI=1S/C23H19Cl4N5O3/c24-12-3-1-4-13(25)17(12)21(33)29-16-9-32(23(35)18-14(26)5-2-6-15(18)27)31-20(16)22(34)30-19-10-7-28-8-11(10)19/h1-6,10-11,19,28,31H,7-9H2,(H,29,33)(H,30,34)/t10-,11+,19?.
What are the key properties of N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide?
N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide has a molecular weight of 555.25 g/mol, XLogP of 3.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-2-(2,6-dichlorobenzoyl)-4-[(2,6-dichlorobenzoyl)amino]-1,3-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 172653922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).