4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid

C20H20N4O5S — CID 87325540

IUPAC4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1cc(-c2csc(C(=O)O)c2)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C20H20N4O5S/c1-20(2,3)29-19(28)23(13-4-5-13)16-7-14(11-6-15(18(26)27)30-10-11)22-17-12(9-25)8-21-24(16)17/h6-10,13H,4-5H2,1-3H3,(H,26,27)
InChIKeyWHJAYCIUKFMYAB-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.87
Rot. Bonds5

About 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid

4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 87325540) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID87325540
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1cc(-c2csc(C(=O)O)c2)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C20H20N4O5S/c1-20(2,3)29-19(28)23(13-4-5-13)16-7-14(11-6-15(18(26)27)30-10-11)22-17-12(9-25)8-21-24(16)17/h6-10,13H,4-5H2,1-3H3,(H,26,27)
InChIKeyWHJAYCIUKFMYAB-UHFFFAOYSA-N
XLogP3.87
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
tert-butyl N-[3-formyl-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 123592340
(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
7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 58314612
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 140944791
cyclopropyl-[3-formyl-5-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamic acid
CID 89264310
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 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-(oxan-4-ylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798673
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
(1-but-2-ynoylpyrrolidin-3-yl) 4-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 171798674

Frequently Asked Questions

What is the IUPAC name of 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 87325540) is 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N(c1cc(-c2csc(C(=O)O)c2)nc2c(C=O)cnn12)C1CC1.
What is the InChIKey of 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is WHJAYCIUKFMYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-20(2,3)29-19(28)23(13-4-5-13)16-7-14(11-6-15(18(26)27)30-10-11)22-17-12(9-25)8-21-24(16)17/h6-10,13H,4-5H2,1-3H3,(H,26,27).
What are the key properties of 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 428.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 87325540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).