tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate

C22H29ClN4O4 — CID 167811862

IUPACtert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
SMILESCOCc1cc(Cl)ccc1NC(=O)c1cnn2c1CC(CNC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H29ClN4O4/c1-22(2,3)31-21(29)24-11-14-7-8-27-19(9-14)17(12-25-27)20(28)26-18-6-5-16(23)10-15(18)13-30-4/h5-6,10,12,14H,7-9,11,13H2,1-4H3,(H,24,29)(H,26,28)
InChIKeyJSDQGDIILFUKCQ-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate

tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate (PubChem CID 167811862) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
PubChem CID167811862
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC Nametert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
SMILESCOCc1cc(Cl)ccc1NC(=O)c1cnn2c1CC(CNC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H29ClN4O4/c1-22(2,3)31-21(29)24-11-14-7-8-27-19(9-14)17(12-25-27)20(28)26-18-6-5-16(23)10-15(18)13-30-4/h5-6,10,12,14H,7-9,11,13H2,1-4H3,(H,24,29)(H,26,28)
InChIKeyJSDQGDIILFUKCQ-UHFFFAOYSA-N
XLogP4.02
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[3-[(5-bromo-2-methylsulfanylphenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
CID 167808741
tert-butyl N-[[3-(2-indazol-1-ylethylcarbamoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
CID 167968604
tert-butyl N-[[3-[2-(4-bromo-2-fluorophenyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
CID 167973245
(5S)-5-(acetamidomethyl)-N-(5-cyano-2-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 129479402
(5S)-N-(2-fluoro-4-methylphenyl)-5-[(pyridine-3-carbonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 129324855
N-(2-fluoro-4-methylphenyl)-5-[(pyridine-3-carbonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 128991086
5-(acetamidomethyl)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 166235767
5-(acetamidomethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 128973814
5-(acetamidomethyl)-N-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 167855760
5-(acetamidomethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 112756606
(5R)-N-propan-2-yl-5-[(thiophene-3-carbonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 129324176
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate (CID 167811862) is tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate is COCc1cc(Cl)ccc1NC(=O)c1cnn2c1CC(CNC(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
The InChIKey is JSDQGDIILFUKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-22(2,3)31-21(29)24-11-14-7-8-27-19(9-14)17(12-25-27)20(28)26-18-6-5-16(23)10-15(18)13-30-4/h5-6,10,12,14H,7-9,11,13H2,1-4H3,(H,24,29)(H,26,28).
What are the key properties of tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate?
tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate has a molecular weight of 448.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[4-chloro-2-(methoxymethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate is sourced from PubChem (CID 167811862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).