[5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid

C15H12ClN5O4 — CID 123782548

IUPAC[5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid
SMILESO=C1CC(=Cc2cnn3c(N(C(=O)O)C4CC4)cc(Cl)nc23)C(=O)N1
InChIInChI=1S/C15H12ClN5O4/c16-10-5-12(20(15(24)25)9-1-2-9)21-13(18-10)8(6-17-21)3-7-4-11(22)19-14(7)23/h3,5-6,9H,1-2,4H2,(H,24,25)(H,19,22,23)
InChIKeyVOUYJJSMXXMKPD-UHFFFAOYSA-N
MW361.75 g/mol
LogP1.46
Rot. Bonds3

About [5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid

[5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid (PubChem CID 123782548) has the molecular formula C15H12ClN5O4 and a molecular weight of 361.75 g/mol. Its IUPAC name is [5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid.

Molecular Properties

Compound Name[5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid
PubChem CID123782548
Molecular FormulaC15H12ClN5O4
Molecular Weight361.75 g/mol
Exact Mass361.06
IUPAC Name[5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid
SMILESO=C1CC(=Cc2cnn3c(N(C(=O)O)C4CC4)cc(Cl)nc23)C(=O)N1
InChIInChI=1S/C15H12ClN5O4/c16-10-5-12(20(15(24)25)9-1-2-9)21-13(18-10)8(6-17-21)3-7-4-11(22)19-14(7)23/h3,5-6,9H,1-2,4H2,(H,24,25)(H,19,22,23)
InChIKeyVOUYJJSMXXMKPD-UHFFFAOYSA-N
XLogP1.46
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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
(3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58315102
(3E)-3-[[5-(2-fluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 59635491
(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
CID 123963778
(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 [5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid?
The IUPAC name of [5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid (CID 123782548) is [5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid.
What is the SMILES notation for [5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid?
The canonical SMILES for [5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid is O=C1CC(=Cc2cnn3c(N(C(=O)O)C4CC4)cc(Cl)nc23)C(=O)N1.
What is the InChIKey of [5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid?
The InChIKey is VOUYJJSMXXMKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O4/c16-10-5-12(20(15(24)25)9-1-2-9)21-13(18-10)8(6-17-21)3-7-4-11(22)19-14(7)23/h3,5-6,9H,1-2,4H2,(H,24,25)(H,19,22,23).
What are the key properties of [5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid?
[5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid has a molecular weight of 361.75 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylcarbamic acid is sourced from PubChem (CID 123782548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).