5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile

C16H16ClN5O2 — CID 56812154

IUPAC5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cc(Cl)c[nH]2)CC1
InChIInChI=1S/C16H16ClN5O2/c17-11-7-12(19-9-11)15(23)21-3-5-22(6-4-21)16-13(8-18)20-14(24-16)10-1-2-10/h7,9-10,19H,1-6H2
InChIKeyFZXUMHDWXMCACZ-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.37
Rot. Bonds3

About 5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile

5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile (PubChem CID 56812154) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
PubChem CID56812154
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cc(Cl)c[nH]2)CC1
InChIInChI=1S/C16H16ClN5O2/c17-11-7-12(19-9-11)15(23)21-3-5-22(6-4-21)16-13(8-18)20-14(24-16)10-1-2-10/h7,9-10,19H,1-6H2
InChIKeyFZXUMHDWXMCACZ-UHFFFAOYSA-N
XLogP2.37
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile (CID 56812154) is 5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile is N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cc(Cl)c[nH]2)CC1.
What is the InChIKey of 5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
The InChIKey is FZXUMHDWXMCACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c17-11-7-12(19-9-11)15(23)21-3-5-22(6-4-21)16-13(8-18)20-14(24-16)10-1-2-10/h7,9-10,19H,1-6H2.
What are the key properties of 5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile has a molecular weight of 345.79 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 56812154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).