[2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium

C21H19Cl2N6O2+ — CID 148669772

IUPAC[2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
SMILESCc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cl)nn1-c1ncccc1[ClH+]
InChIInChI=1S/C21H18Cl2N6O2/c1-11(2)26-20(30)14-8-13(10-24)7-12(3)18(14)27-21(31)16-9-17(23)28-29(16)19-15(22)5-4-6-25-19/h4-9,11,22H,1-3H3,(H-,26,27,30,31)/p+1
InChIKeyNPLZDMRNVMUCMU-UHFFFAOYSA-O
MW458.33 g/mol
LogP3.19
Rot. Bonds5

About [2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium

[2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium (PubChem CID 148669772) has the molecular formula C21H19Cl2N6O2+ and a molecular weight of 458.33 g/mol. Its IUPAC name is [2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium.

Molecular Properties

Compound Name[2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
PubChem CID148669772
Molecular FormulaC21H19Cl2N6O2+
Molecular Weight458.33 g/mol
Exact Mass457.09
IUPAC Name[2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
SMILESCc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cl)nn1-c1ncccc1[ClH+]
InChIInChI=1S/C21H18Cl2N6O2/c1-11(2)26-20(30)14-8-13(10-24)7-12(3)18(14)27-21(31)16-9-17(23)28-29(16)19-15(22)5-4-6-25-19/h4-9,11,22H,1-3H3,(H-,26,27,30,31)/p+1
InChIKeyNPLZDMRNVMUCMU-UHFFFAOYSA-O
XLogP3.19
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-bromo-5-[[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 147661338
[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 153030082
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide
CID 139370994
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 88881464
3-chloro-1-(3-chloro-2-pyridinyl)-N-(4-cyano-2-methyl-6-methylsulfonylphenyl)pyrazole-5-carboxamide
CID 139400912
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 88570448
methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate
CID 151096234
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane
CID 159513798
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 58202277
[5-[[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl] azetidine-1-carboperoxoate
CID 176624781
[[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium
CID 145498240
methyl N-[2-[[1-(3-chloro-2-pyridinyl)-3-cyanopyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]carbamate
CID 140670359

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?
The IUPAC name of [2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium (CID 148669772) is [2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium.
What is the SMILES notation for [2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?
The canonical SMILES for [2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium is Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cl)nn1-c1ncccc1[ClH+].
What is the InChIKey of [2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?
The InChIKey is NPLZDMRNVMUCMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18Cl2N6O2/c1-11(2)26-20(30)14-8-13(10-24)7-12(3)18(14)27-21(31)16-9-17(23)28-29(16)19-15(22)5-4-6-25-19/h4-9,11,22H,1-3H3,(H-,26,27,30,31)/p+1.
What are the key properties of [2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium?
[2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium has a molecular weight of 458.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-5-[[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium is sourced from PubChem (CID 148669772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).