2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C15H17N7O3 — CID 47027864

IUPAC2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C2CC2)oc1N1CCN(Cn2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H17N7O3/c16-7-13-15(25-14(18-13)11-1-2-11)20-5-3-19(4-6-20)10-21-9-12(8-17-21)22(23)24/h8-9,11H,1-6,10H2
InChIKeyCMOICHANWXAEGN-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.31
Rot. Bonds5

About 2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 47027864) has the molecular formula C15H17N7O3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID47027864
Molecular FormulaC15H17N7O3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C2CC2)oc1N1CCN(Cn2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H17N7O3/c16-7-13-15(25-14(18-13)11-1-2-11)20-5-3-19(4-6-20)10-21-9-12(8-17-21)22(23)24/h8-9,11H,1-6,10H2
InChIKeyCMOICHANWXAEGN-UHFFFAOYSA-N
XLogP1.31
TPSA117.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 47027864) is 2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(C2CC2)oc1N1CCN(Cn2cc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is CMOICHANWXAEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O3/c16-7-13-15(25-14(18-13)11-1-2-11)20-5-3-19(4-6-20)10-21-9-12(8-17-21)22(23)24/h8-9,11H,1-6,10H2.
What are the key properties of 2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 343.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 47027864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).