2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide

C22H25BrClN5O — CID 163694095

IUPAC2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide
SMILESCc1cccnc1-n1nc(Br)cc1CNc1c(C)cc(Cl)cc1C(=O)NC(C)(C)C
InChIInChI=1S/C22H25BrClN5O/c1-13-7-6-8-25-20(13)29-16(11-18(23)28-29)12-26-19-14(2)9-15(24)10-17(19)21(30)27-22(3,4)5/h6-11,26H,12H2,1-5H3,(H,27,30)
InChIKeyJVLLBCPZJIVBAH-UHFFFAOYSA-N
MW490.83 g/mol
LogP5.44
Rot. Bonds5

About 2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide

2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide (PubChem CID 163694095) has the molecular formula C22H25BrClN5O and a molecular weight of 490.83 g/mol. Its IUPAC name is 2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide.

Molecular Properties

Compound Name2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide
PubChem CID163694095
Molecular FormulaC22H25BrClN5O
Molecular Weight490.83 g/mol
Exact Mass489.09
IUPAC Name2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide
SMILESCc1cccnc1-n1nc(Br)cc1CNc1c(C)cc(Cl)cc1C(=O)NC(C)(C)C
InChIInChI=1S/C22H25BrClN5O/c1-13-7-6-8-25-20(13)29-16(11-18(23)28-29)12-26-19-14(2)9-15(24)10-17(19)21(30)27-22(3,4)5/h6-11,26H,12H2,1-5H3,(H,27,30)
InChIKeyJVLLBCPZJIVBAH-UHFFFAOYSA-N
XLogP5.44
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58899289
ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907334
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141464590
2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid
CID 146015219
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139370594
3-bromo-N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 68934993
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 56599517
[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 153030082
1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-N-methylmethanamine
CID 139035294
4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide
CID 153455226

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide?
The IUPAC name of 2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide (CID 163694095) is 2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide.
What is the SMILES notation for 2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide?
The canonical SMILES for 2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide is Cc1cccnc1-n1nc(Br)cc1CNc1c(C)cc(Cl)cc1C(=O)NC(C)(C)C.
What is the InChIKey of 2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide?
The InChIKey is JVLLBCPZJIVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN5O/c1-13-7-6-8-25-20(13)29-16(11-18(23)28-29)12-26-19-14(2)9-15(24)10-17(19)21(30)27-22(3,4)5/h6-11,26H,12H2,1-5H3,(H,27,30).
What are the key properties of 2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide?
2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide has a molecular weight of 490.83 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]methylamino]-N-tert-butyl-5-chloro-3-methylbenzamide is sourced from PubChem (CID 163694095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).