(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C18H14ClN5O3 — CID 24810847

IUPAC(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1cc2ncc(Cl)cn2n1)N1CC=C(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H14ClN5O3/c19-13-10-20-17-9-15(21-23(17)11-13)18(25)22-7-5-12(6-8-22)14-3-1-2-4-16(14)24(26)27/h1-5,9-11H,6-8H2
InChIKeySYSYCYNUQVKFTI-UHFFFAOYSA-N
MW383.80 g/mol
LogP3.22
Rot. Bonds3

About (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 24810847) has the molecular formula C18H14ClN5O3 and a molecular weight of 383.80 g/mol. Its IUPAC name is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID24810847
Molecular FormulaC18H14ClN5O3
Molecular Weight383.80 g/mol
Exact Mass383.08
IUPAC Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1cc2ncc(Cl)cn2n1)N1CC=C(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H14ClN5O3/c19-13-10-20-17-9-15(21-23(17)11-13)18(25)22-7-5-12(6-8-22)14-3-1-2-4-16(14)24(26)27/h1-5,9-11H,6-8H2
InChIKeySYSYCYNUQVKFTI-UHFFFAOYSA-N
XLogP3.22
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 143619343
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24810226
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(4-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 59660657
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24811617
(2-nitrophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 71943403
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24811824
(6-chloropyrazolo[1,5-a]pyridin-2-yl)-(5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 68799749
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone;[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 173146654
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(2-methyl-4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 24810174
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 66876705
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24810834
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(5-fluoro-1-methyl-3,4-dihydrocinnolin-2-yl)methanone
CID 66846429

Frequently Asked Questions

What is the IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 24810847) is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(c1cc2ncc(Cl)cn2n1)N1CC=C(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is SYSYCYNUQVKFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3/c19-13-10-20-17-9-15(21-23(17)11-13)18(25)22-7-5-12(6-8-22)14-3-1-2-4-16(14)24(26)27/h1-5,9-11H,6-8H2.
What are the key properties of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 383.80 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 24810847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).