tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H31N5O5 — CID 165006441

IUPACtert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC(C)Cc1c(-c2cn[nH]c2)cnnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O5/c1-13(29-8)9-15-16(14-10-22-23-11-14)12-24-25-17(15)26(18(27)30-20(2,3)4)19(28)31-21(5,6)7/h10-13H,9H2,1-8H3,(H,22,23)
InChIKeyJAOKDLUCUHIART-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 165006441) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID165006441
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Nametert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC(C)Cc1c(-c2cn[nH]c2)cnnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O5/c1-13(29-8)9-15-16(14-10-22-23-11-14)12-24-25-17(15)26(18(27)30-20(2,3)4)19(28)31-21(5,6)7/h10-13H,9H2,1-8H3,(H,22,23)
InChIKeyJAOKDLUCUHIART-UHFFFAOYSA-N
XLogP4.12
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167649232
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]carbamate
CID 167421339
tert-butyl 3-fluoro-4-(1H-pyrazol-4-yl)benzoate
CID 167421559
2-[[2-(1H-pyrazol-4-yl)phenyl]methyl]butanoic acid
CID 167865497
tert-butyl 2-(5-formylpyridazin-3-yl)acetate
CID 163497865
tert-butyl N-(3-methoxy-6-propanoyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59376527
tert-butyl N-tert-butyl-N-[2-(1H-pyrazol-4-ylamino)ethyl]carbamate
CID 107444832
tert-butyl N-tert-butyl-N-[2-(2-methoxypropylamino)ethyl]carbamate
CID 107446261
tert-butyl N-[(2R)-1-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]propan-2-yl]carbamate
CID 166473228
tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate
CID 114267998
2-propyl-5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxamide;dihydrochloride
CID 141091406
tert-butyl 1H-pyrazole-4-carboxylate;methane
CID 166118225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 165006441) is tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COC(C)Cc1c(-c2cn[nH]c2)cnnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JAOKDLUCUHIART-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-13(29-8)9-15-16(14-10-22-23-11-14)12-24-25-17(15)26(18(27)30-20(2,3)4)19(28)31-21(5,6)7/h10-13H,9H2,1-8H3,(H,22,23).
What are the key properties of tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 433.51 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-methoxypropyl)-5-(1H-pyrazol-4-yl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 165006441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).