tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate

C19H27ClN6O3 — CID 174369948

IUPACtert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COCCC[C@H](n2cc(-c3cc(Cl)nnc3N)cn2)C1
InChIInChI=1S/C19H27ClN6O3/c1-19(2,3)29-18(27)23-13-7-14(5-4-6-28-11-13)26-10-12(9-22-26)15-8-16(20)24-25-17(15)21/h8-10,13-14H,4-7,11H2,1-3H3,(H2,21,25)(H,23,27)/t13-,14+/m1/s1
InChIKeyNKKJQGBLOUMYED-KGLIPLIRSA-N
MW422.92 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate

tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate (PubChem CID 174369948) has the molecular formula C19H27ClN6O3 and a molecular weight of 422.92 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate
PubChem CID174369948
Molecular FormulaC19H27ClN6O3
Molecular Weight422.92 g/mol
Exact Mass422.18
IUPAC Nametert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COCCC[C@H](n2cc(-c3cc(Cl)nnc3N)cn2)C1
InChIInChI=1S/C19H27ClN6O3/c1-19(2,3)29-18(27)23-13-7-14(5-4-6-28-11-13)26-10-12(9-22-26)15-8-16(20)24-25-17(15)21/h8-10,13-14H,4-7,11H2,1-3H3,(H2,21,25)(H,23,27)/t13-,14+/m1/s1
InChIKeyNKKJQGBLOUMYED-KGLIPLIRSA-N
XLogP3.21
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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tert-butyl N-[4-(4-aminopyrazol-1-yl)cyclohexyl]carbamate;ethane
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tert-butyl N-[3-(4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]carbamate
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tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
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tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
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tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate (CID 174369948) is tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COCCC[C@H](n2cc(-c3cc(Cl)nnc3N)cn2)C1.
What is the InChIKey of tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate?
The InChIKey is NKKJQGBLOUMYED-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H27ClN6O3/c1-19(2,3)29-18(27)23-13-7-14(5-4-6-28-11-13)26-10-12(9-22-26)15-8-16(20)24-25-17(15)21/h8-10,13-14H,4-7,11H2,1-3H3,(H2,21,25)(H,23,27)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate?
tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate has a molecular weight of 422.92 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-5-[4-(3-amino-6-chloropyridazin-4-yl)pyrazol-1-yl]oxocan-3-yl]carbamate is sourced from PubChem (CID 174369948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).