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

C19H22ClN5O3 — CID 123865328

IUPACtert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cc(Cl)nc2c(C=C3CCNC3=O)cnn12)C1CC1
InChIInChI=1S/C19H22ClN5O3/c1-19(2,3)28-18(27)24(13-4-5-13)15-9-14(20)23-16-12(10-22-25(15)16)8-11-6-7-21-17(11)26/h8-10,13H,4-7H2,1-3H3,(H,21,26)
InChIKeyTUEROIDISQBNMT-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.19
Rot. Bonds3

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

tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate (PubChem CID 123865328) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate
PubChem CID123865328
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC Nametert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cc(Cl)nc2c(C=C3CCNC3=O)cnn12)C1CC1
InChIInChI=1S/C19H22ClN5O3/c1-19(2,3)28-18(27)24(13-4-5-13)15-9-14(20)23-16-12(10-22-25(15)16)8-11-6-7-21-17(11)26/h8-10,13H,4-7H2,1-3H3,(H,21,26)
InChIKeyTUEROIDISQBNMT-UHFFFAOYSA-N
XLogP3.19
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313864
(3E)-3-[[7-(cyclopropylamino)-5-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314376
tert-butyl N-[5-chloro-3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137449297
tert-butyl N-[5-chloro-3-[(2-fluorocyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137450438
tert-butyl N-[5-chloro-3-[[(2S)-2-fluorocyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457502
(3E)-3-[[5-[[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-3-yl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 163698492
(E)-tert-butyl 5-chloro-3-((2,5-dioxopyrrolidin-3-ylidene)methyl)pyrazolo[1,5-a]pyrimidin-7-yl(cyclopropyl)carbamate
CID 58196384
(3E)-3-[[7-(cyclopropylamino)-5-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196439
tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 58196477
(3E)-3-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196483
(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196495
(3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate (CID 123865328) is tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(C=C3CCNC3=O)cnn12)C1CC1.
What is the InChIKey of tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate?
The InChIKey is TUEROIDISQBNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-19(2,3)28-18(27)24(13-4-5-13)15-9-14(20)23-16-12(10-22-25(15)16)8-11-6-7-21-17(11)26/h8-10,13H,4-7H2,1-3H3,(H,21,26).
What are the key properties of tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate?
tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate has a molecular weight of 403.87 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[(2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate is sourced from PubChem (CID 123865328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).