(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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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).