tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate

C21H31N5O3 — CID 86956679

IUPACtert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate
SMILESCc1cc(C)n(-c2ccc(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)cn2)n1
InChIInChI=1S/C21H31N5O3/c1-13(2)17(24-20(28)29-21(5,6)7)12-23-19(27)16-8-9-18(22-11-16)26-15(4)10-14(3)25-26/h8-11,13,17H,12H2,1-7H3,(H,23,27)(H,24,28)
InChIKeyQIFYZPZYAHJYRB-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate (PubChem CID 86956679) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate
PubChem CID86956679
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Nametert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate
SMILESCc1cc(C)n(-c2ccc(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)cn2)n1
InChIInChI=1S/C21H31N5O3/c1-13(2)17(24-20(28)29-21(5,6)7)12-23-19(27)16-8-9-18(22-11-16)26-15(4)10-14(3)25-26/h8-11,13,17H,12H2,1-7H3,(H,23,27)(H,24,28)
InChIKeyQIFYZPZYAHJYRB-UHFFFAOYSA-N
XLogP3.16
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,5-dimethylpyrazol-1-yl)-N-[(2R)-2-hydroxy-4,4-dimethylpentyl]pyridine-3-carboxamide
CID 95629528
6-(3,5-dimethylpyrazol-1-yl)-N-[2-(methylamino)propyl]pyridine-3-carboxamide
CID 120827441
6-(3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 38024335
N-(3-aminobutyl)-6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxamide;dihydrochloride
CID 119498289
2-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533619
6-(3,5-dimethylpyrazol-1-yl)-N-[2-(ethylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 86980602
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704026
tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate
CID 86956683
6-(3,5-dimethylpyrazol-1-yl)-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 166281433
propan-2-yl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644847
N-[(2,4-dimethoxyphenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxamide
CID 71896744
tert-butyl N-[2-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate (CID 86956679) is tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate is Cc1cc(C)n(-c2ccc(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)cn2)n1.
What is the InChIKey of tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is QIFYZPZYAHJYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-13(2)17(24-20(28)29-21(5,6)7)12-23-19(27)16-8-9-18(22-11-16)26-15(4)10-14(3)25-26/h8-11,13,17H,12H2,1-7H3,(H,23,27)(H,24,28).
What are the key properties of tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 86956679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).