(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate

C18H13ClFN5O2 — CID 166183197

IUPAC(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCc1cn(-c2ccc(F)cc2)nc1C(=O)OCc1nc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C18H13ClFN5O2/c1-10-8-25(12-4-2-11(20)3-5-12)24-16(10)18(26)27-9-15-21-13-6-7-14(19)22-17(13)23-15/h2-8H,9H2,1H3,(H,21,22,23)
InChIKeyXOZYJMKJRFKACH-UHFFFAOYSA-N
MW385.79 g/mol
LogP3.60
Rot. Bonds4

About (5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate

(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate (PubChem CID 166183197) has the molecular formula C18H13ClFN5O2 and a molecular weight of 385.79 g/mol. Its IUPAC name is (5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate
PubChem CID166183197
Molecular FormulaC18H13ClFN5O2
Molecular Weight385.79 g/mol
Exact Mass385.07
IUPAC Name(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCc1cn(-c2ccc(F)cc2)nc1C(=O)OCc1nc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C18H13ClFN5O2/c1-10-8-25(12-4-2-11(20)3-5-12)24-16(10)18(26)27-9-15-21-13-6-7-14(19)22-17(13)23-15/h2-8H,9H2,1H3,(H,21,22,23)
InChIKeyXOZYJMKJRFKACH-UHFFFAOYSA-N
XLogP3.60
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198043
methyl 6-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]amino]-2-chloropyrimidine-4-carboxylate
CID 155678882
Methyl 5-chloro-1-[2-(3-fluoropropoxy)ethyl]-7-[(4-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidine-3-carboxylate
CID 57799162
Ethyl 2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-8-oxo-8,9-dihydro-7H-purine-6-carboxylate
CID 66613645
Ethyl 6-chloro-2-(8-fluoro-3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate
CID 89419992
2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole
CID 91108797
Ethyl 4-[(2-chloropyridin-4-yl)amino]-2-[6-(trifluoromethyl)pyridin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
CID 126484247
Ethyl 1-[4-chloro-6-(4-fluoroanilino)pyrimidin-2-yl]pyrazole-3-carboxylate
CID 132210676
Ethyl 1-[4-chloro-6-(4-fluoroanilino)-2-pyridinyl]pyrazole-3-carboxylate
CID 132210689
Ethyl 6-chloro-1-[1-(4-chloro-2-fluorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carboxylate
CID 134325096
ethyl 2-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-5-methylpyrazole-3-carboxylate
CID 137305561
ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate
CID 137305584

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate?
The IUPAC name of (5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate (CID 166183197) is (5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for (5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate?
The canonical SMILES for (5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate is Cc1cn(-c2ccc(F)cc2)nc1C(=O)OCc1nc2nc(Cl)ccc2[nH]1.
What is the InChIKey of (5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate?
The InChIKey is XOZYJMKJRFKACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O2/c1-10-8-25(12-4-2-11(20)3-5-12)24-16(10)18(26)27-9-15-21-13-6-7-14(19)22-17(13)23-15/h2-8H,9H2,1H3,(H,21,22,23).
What are the key properties of (5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate?
(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate has a molecular weight of 385.79 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl 1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 166183197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).