N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H23N5O3 — CID 155883910

IUPACN-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccnc(NC(=O)C2=C(C)NC3C(c4ccccc4)C(C)NN3C2=O)c1
InChIInChI=1S/C21H23N5O3/c1-12-18(20(27)24-16-11-15(29-3)9-10-22-16)21(28)26-19(23-12)17(13(2)25-26)14-7-5-4-6-8-14/h4-11,13,17,19,23,25H,1-3H3,(H,22,24,27)
InChIKeyNBTAJYMQQDVSHN-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.75
Rot. Bonds4

About N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883910) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883910
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccnc(NC(=O)C2=C(C)NC3C(c4ccccc4)C(C)NN3C2=O)c1
InChIInChI=1S/C21H23N5O3/c1-12-18(20(27)24-16-11-15(29-3)9-10-22-16)21(28)26-19(23-12)17(13(2)25-26)14-7-5-4-6-8-14/h4-11,13,17,19,23,25H,1-3H3,(H,22,24,27)
InChIKeyNBTAJYMQQDVSHN-UHFFFAOYSA-N
XLogP1.75
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883910) is N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccnc(NC(=O)C2=C(C)NC3C(c4ccccc4)C(C)NN3C2=O)c1.
What is the InChIKey of N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NBTAJYMQQDVSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-12-18(20(27)24-16-11-15(29-3)9-10-22-16)21(28)26-19(23-12)17(13(2)25-26)14-7-5-4-6-8-14/h4-11,13,17,19,23,25H,1-3H3,(H,22,24,27).
What are the key properties of N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).