(7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

C21H18N4O5 — CID 135950487

IUPAC(7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1ccc(-c2cnn3c2NC(=O)C[C@@H]3C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H18N4O5/c1-28-14-5-2-12(3-6-14)15-10-22-25-16(9-19(26)24-20(15)25)21(27)23-13-4-7-17-18(8-13)30-11-29-17/h2-8,10,16H,9,11H2,1H3,(H,23,27)(H,24,26)/t16-/m1/s1
InChIKeyHLRVBPFKEDKYHW-MRXNPFEDSA-N
MW406.40 g/mol
LogP2.81
Rot. Bonds4

About (7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

(7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135950487) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135950487
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name(7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1ccc(-c2cnn3c2NC(=O)C[C@@H]3C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H18N4O5/c1-28-14-5-2-12(3-6-14)15-10-22-25-16(9-19(26)24-20(15)25)21(27)23-13-4-7-17-18(8-13)30-11-29-17/h2-8,10,16H,9,11H2,1H3,(H,23,27)(H,24,26)/t16-/m1/s1
InChIKeyHLRVBPFKEDKYHW-MRXNPFEDSA-N
XLogP2.81
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135655414
3-[[(7R)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid
CID 135901980
(7R)-N-(2-chloro-5-methoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902018
3-(4-fluorophenyl)-N-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654931
(7S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135950838
(7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938283
(7S)-N-(3,4-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902272
(7R)-N-(3,4-dimethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902273
(7R)-N-(4-acetamidophenyl)-3-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902756
N-(3-acetamidophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135655230
(7R)-N-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902488
(7R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902190

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 135950487) is (7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is COc1ccc(-c2cnn3c2NC(=O)C[C@@H]3C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is HLRVBPFKEDKYHW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-28-14-5-2-12(3-6-14)15-10-22-25-16(9-19(26)24-20(15)25)21(27)23-13-4-7-17-18(8-13)30-11-29-17/h2-8,10,16H,9,11H2,1H3,(H,23,27)(H,24,26)/t16-/m1/s1.
What are the key properties of (7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
(7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135950487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).