tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid

C24H27N7O4 — CID 161157828

IUPACtert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccnc2)cc1C(=O)O.Cc1nn(-c2cccnc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18N4O2.C10H9N3O2/c1-10-12(16-13(19)20-14(2,3)4)9-18(17-10)11-6-5-7-15-8-11;1-7-9(10(14)15)6-13(12-7)8-3-2-4-11-5-8/h5-9H,1-4H3,(H,16,19);2-6H,1H3,(H,14,15)
InChIKeyUPNJFLCAIHJLSA-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid

tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid (PubChem CID 161157828) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
PubChem CID161157828
Molecular FormulaC24H27N7O4
Molecular Weight477.53 g/mol
Exact Mass477.21
IUPAC Nametert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccnc2)cc1C(=O)O.Cc1nn(-c2cccnc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18N4O2.C10H9N3O2/c1-10-12(16-13(19)20-14(2,3)4)9-18(17-10)11-6-5-7-15-8-11;1-7-9(10(14)15)6-13(12-7)8-3-2-4-11-5-8/h5-9H,1-4H3,(H,16,19);2-6H,1H3,(H,14,15)
InChIKeyUPNJFLCAIHJLSA-UHFFFAOYSA-N
XLogP4.20
TPSA137.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

1-Methyl-5-[(2-phenylpyrazolo[1,5-a]pyridin-6-yl)carbamoyl]pyrazole-4-carboxylic acid
CID 165415002
3-[[3-Methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
CID 118961808
3-[[5-Methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
CID 118961817
Ethyl 1-[(6-fluoropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;1-[(6-fluoropyridin-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 121365150
3-Methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 159368161
Ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol
CID 159983847
3-Methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol
CID 161574888
tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate
CID 170635695
5-[4-[[4-[[(5-Fluoropyridine-3-carbonyl)amino]methyl]pyrazol-1-yl]methyl]triazol-1-yl]pyridine-3-carboxylic acid
CID 146147423
5-[4-[[4-[[(5-Fluoropyridine-3-carbonyl)-methylamino]methyl]pyrazol-1-yl]methyl]triazol-1-yl]pyridine-3-carboxylic acid
CID 146147426
3-methyl-1-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 58270487
5-methyl-1-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 86705847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid (CID 161157828) is tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid is Cc1nn(-c2cccnc2)cc1C(=O)O.Cc1nn(-c2cccnc2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid?
The InChIKey is UPNJFLCAIHJLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2.C10H9N3O2/c1-10-12(16-13(19)20-14(2,3)4)9-18(17-10)11-6-5-7-15-8-11;1-7-9(10(14)15)6-13(12-7)8-3-2-4-11-5-8/h5-9H,1-4H3,(H,16,19);2-6H,1H3,(H,14,15).
What are the key properties of tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid?
tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid has a molecular weight of 477.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 161157828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).