(4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone

C19H18ClN5O3 — CID 90571420

IUPAC(4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(Cc2cc3ccccn3n2)CC1
InChIInChI=1S/C19H18ClN5O3/c20-17-5-4-14(11-18(17)25(27)28)19(26)23-9-7-22(8-10-23)13-15-12-16-3-1-2-6-24(16)21-15/h1-6,11-12H,7-10,13H2
InChIKeyVENNIVUWBPSRGY-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.85
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 90571420) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID90571420
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(Cc2cc3ccccn3n2)CC1
InChIInChI=1S/C19H18ClN5O3/c20-17-5-4-14(11-18(17)25(27)28)19(26)23-9-7-22(8-10-23)13-15-12-16-3-1-2-6-24(16)21-15/h1-6,11-12H,7-10,13H2
InChIKeyVENNIVUWBPSRGY-UHFFFAOYSA-N
XLogP2.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.85
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

(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
(2-chloro-4-fluorophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 90571504
[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 90571422
3-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazine-1-carbonyl]benzonitrile
CID 90571532
(3-methoxyphenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 90571382
(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333865
2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571624
(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572373
[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 90571337
(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 90539530
(4-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 90571420) is (4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(Cc2cc3ccccn3n2)CC1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is VENNIVUWBPSRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c20-17-5-4-14(11-18(17)25(27)28)19(26)23-9-7-22(8-10-23)13-15-12-16-3-1-2-6-24(16)21-15/h1-6,11-12H,7-10,13H2.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 399.84 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90571420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).