tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate

C27H25ClN4O4 — CID 163255355

IUPACtert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
SMILESCN(C(=O)c1ccn2ncc(-c3ccc(C(N)=O)cc3)c2c1)c1ccc(Cl)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H25ClN4O4/c1-27(2,3)36-26(35)20-14-19(9-10-22(20)28)31(4)25(34)18-11-12-32-23(13-18)21(15-30-32)16-5-7-17(8-6-16)24(29)33/h5-15H,1-4H3,(H2,29,33)
InChIKeyACBHJHKYBWZLGT-UHFFFAOYSA-N
MW504.97 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate

tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate (PubChem CID 163255355) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
PubChem CID163255355
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC Nametert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
SMILESCN(C(=O)c1ccn2ncc(-c3ccc(C(N)=O)cc3)c2c1)c1ccc(Cl)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H25ClN4O4/c1-27(2,3)36-26(35)20-14-19(9-10-22(20)28)31(4)25(34)18-11-12-32-23(13-18)21(15-30-32)16-5-7-17(8-6-16)24(29)33/h5-15H,1-4H3,(H2,29,33)
InChIKeyACBHJHKYBWZLGT-UHFFFAOYSA-N
XLogP4.99
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
CID 163255398
4-[5-[(4-chloro-3-methoxycarbonylphenyl)-methylcarbamoyl]pyrazolo[1,5-a]pyridin-3-yl]benzoic acid
CID 171975481
5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoic acid;oxolan-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
CID 164962291
3-(5-amino-6-chloro-3-pyridinyl)-N-(5-cyano-2-pyridinyl)-N-methylpyrazolo[1,5-a]pyridine-5-carboxamide
CID 90157076
tert-butyl pyrazolo[1,5-a]pyrazine-3-carboxylate
CID 103120068
N-methoxy-N-methyl-4-pyrazolo[1,5-a]pyridin-3-ylbenzamide
CID 171682360
3-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 166287912
tert-butyl N-(N-(3-bromopyrazolo[1,5-a]pyridine-5-carbonyl)-4-cyanoanilino)-N-methylcarbamate
CID 90175920
3-formylpyrazolo[1,5-a]pyridine-5-carboxamide
CID 25171438
3-bromopyrazolo[1,5-a]pyridine-5-carboxamide
CID 171597831
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
CID 62969759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
The IUPAC name of tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate (CID 163255355) is tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate.
What is the SMILES notation for tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
The canonical SMILES for tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate is CN(C(=O)c1ccn2ncc(-c3ccc(C(N)=O)cc3)c2c1)c1ccc(Cl)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
The InChIKey is ACBHJHKYBWZLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-27(2,3)36-26(35)20-14-19(9-10-22(20)28)31(4)25(34)18-11-12-32-23(13-18)21(15-30-32)16-5-7-17(8-6-16)24(29)33/h5-15H,1-4H3,(H2,29,33).
What are the key properties of tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate has a molecular weight of 504.97 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate is sourced from PubChem (CID 163255355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).