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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Related Compounds

1-[(4-nitropyrazol-1-yl)methyl]-4-pyridin-2-ylpiperazine
CID 22199411
2-cyclopropyl-5-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 47524041
2-cyclohexyl-1-[4-[(4-nitropyrazol-1-yl)methyl]piperazin-1-yl]ethanone
CID 56822843
2-[4-(4-cyano-2-cyclopropyl-1,3-oxazol-5-yl)piperazin-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 51726905
2-cyclopropyl-5-[4-(thiadiazole-5-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 56816486
2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 94143722
1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 71865880
1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine
CID 22195281
5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
CID 56812154
1-(2-nitrophenyl)-4-[2-(4-nitropyrazol-1-yl)ethyl]piperazine
CID 56807209
1-[4-[4-(4-cyano-2-cyclopropyl-1,3-oxazol-5-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea
CID 46417195
5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
CID 46410720

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).