(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C14H16N6O3 — CID 135836274

IUPAC(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])[nH]n1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C14H16N6O3/c21-14(12-8-13(17-16-12)20(22)23)19-6-4-18(5-7-19)10-11-2-1-3-15-9-11/h1-3,8-9H,4-7,10H2,(H,16,17)
InChIKeyVYEFOVOERBSGQO-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.67
Rot. Bonds4

About (5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 135836274) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is (5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID135836274
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])[nH]n1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C14H16N6O3/c21-14(12-8-13(17-16-12)20(22)23)19-6-4-18(5-7-19)10-11-2-1-3-15-9-11/h1-3,8-9H,4-7,10H2,(H,16,17)
InChIKeyVYEFOVOERBSGQO-UHFFFAOYSA-N
XLogP0.67
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
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-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
CID 135748007
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 136541689
(4-bromo-1H-pyrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572632
(4,5-dibromo-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572698
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 119063045
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 134035765
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 78950056
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572747

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 135836274) is (5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])[nH]n1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is VYEFOVOERBSGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c21-14(12-8-13(17-16-12)20(22)23)19-6-4-18(5-7-19)10-11-2-1-3-15-9-11/h1-3,8-9H,4-7,10H2,(H,16,17).
What are the key properties of (5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 316.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 135836274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).