tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate

C18H19ClN6O4 — CID 173056901

IUPACtert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(c1nc(Cl)cc2c(C=C3NC(=O)NC3=O)cnn12)C1CC1
InChIInChI=1S/C18H19ClN6O4/c1-18(2,3)29-17(28)24(10-4-5-10)16-22-13(19)7-12-9(8-20-25(12)16)6-11-14(26)23-15(27)21-11/h6-8,10H,4-5H2,1-3H3,(H2,21,23,26,27)
InChIKeyIHLUUNLKAHKJFO-UHFFFAOYSA-N
MW418.84 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate

tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate (PubChem CID 173056901) has the molecular formula C18H19ClN6O4 and a molecular weight of 418.84 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate
PubChem CID173056901
Molecular FormulaC18H19ClN6O4
Molecular Weight418.84 g/mol
Exact Mass418.12
IUPAC Nametert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(c1nc(Cl)cc2c(C=C3NC(=O)NC3=O)cnn12)C1CC1
InChIInChI=1S/C18H19ClN6O4/c1-18(2,3)29-17(28)24(10-4-5-10)16-22-13(19)7-12-9(8-20-25(12)16)6-11-14(26)23-15(27)21-11/h6-8,10H,4-5H2,1-3H3,(H2,21,23,26,27)
InChIKeyIHLUUNLKAHKJFO-UHFFFAOYSA-N
XLogP2.47
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate
CID 58196515
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 160506323
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 158416706
[5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid
CID 123782548
(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;2,2,2-trifluoroacetic acid
CID 157129855
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 161256632
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-1-phenylethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 158356835
tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 123807990
4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
CID 87325540
tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate
CID 87250020
tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 58314259
tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 58196620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate (CID 173056901) is tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(c1nc(Cl)cc2c(C=C3NC(=O)NC3=O)cnn12)C1CC1.
What is the InChIKey of tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate?
The InChIKey is IHLUUNLKAHKJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O4/c1-18(2,3)29-17(28)24(10-4-5-10)16-22-13(19)7-12-9(8-20-25(12)16)6-11-14(26)23-15(27)21-11/h6-8,10H,4-5H2,1-3H3,(H2,21,23,26,27).
What are the key properties of tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate?
tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate has a molecular weight of 418.84 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-c]pyrimidin-7-yl]-N-cyclopropylcarbamate is sourced from PubChem (CID 173056901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).