N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide

C18H19BrClN5O2 — CID 23630809

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)N[C@@H]2CN3CCC2CC3)c1Br)c1ccccc1Cl
InChIInChI=1S/C18H19BrClN5O2/c19-14-15(18(27)21-13-9-25-7-5-10(13)6-8-25)23-24-16(14)22-17(26)11-3-1-2-4-12(11)20/h1-4,10,13H,5-9H2,(H,21,27)(H2,22,23,24,26)/t13-/m1/s1
InChIKeyRVSGAHUZHBKWPL-CYBMUJFWSA-N
MW452.74 g/mol
LogP2.90
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 23630809) has the molecular formula C18H19BrClN5O2 and a molecular weight of 452.74 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID23630809
Molecular FormulaC18H19BrClN5O2
Molecular Weight452.74 g/mol
Exact Mass451.04
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)N[C@@H]2CN3CCC2CC3)c1Br)c1ccccc1Cl
InChIInChI=1S/C18H19BrClN5O2/c19-14-15(18(27)21-13-9-25-7-5-10(13)6-8-25)23-24-16(14)22-17(26)11-3-1-2-4-12(11)20/h1-4,10,13H,5-9H2,(H,21,27)(H2,22,23,24,26)/t13-/m1/s1
InChIKeyRVSGAHUZHBKWPL-CYBMUJFWSA-N
XLogP2.90
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 23630809) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)N[C@@H]2CN3CCC2CC3)c1Br)c1ccccc1Cl.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is RVSGAHUZHBKWPL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19BrClN5O2/c19-14-15(18(27)21-13-9-25-7-5-10(13)6-8-25)23-24-16(14)22-17(26)11-3-1-2-4-12(11)20/h1-4,10,13H,5-9H2,(H,21,27)(H2,22,23,24,26)/t13-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 452.74 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 23630809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).